2-[1-(carboxymethyl)cyclopropyl]acetic acid;2-[1-(cyanomethyl)cyclopropyl]acetonitrile;2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid;methyl 2-[1-(2-chloro-2-oxoethyl)cyclopropyl]acetate;methyl 2-[1-(2-oxopropyl)cyclopropyl]acetate;6-oxaspiro[2.5]octane-5,7-dione;spiro[2.5]octane-5,7-dione

C54H73ClN2O19 — CID 159425530

IUPAC2-[1-(carboxymethyl)cyclopropyl]acetic acid;2-[1-(cyanomethyl)cyclopropyl]acetonitrile;2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid;methyl 2-[1-(2-chloro-2-oxoethyl)cyclopropyl]acetate;methyl 2-[1-(2-oxopropyl)cyclopropyl]acetate;6-oxaspiro[2.5]octane-5,7-dione;spiro[2.5]octane-5,7-dione
SMILESCOC(=O)CC1(CC(=O)Cl)CC1.COC(=O)CC1(CC(=O)O)CC1.COC(=O)CC1(CC(C)=O)CC1.N#CCC1(CC#N)CC1.O=C(O)CC1(CC(=O)O)CC1.O=C1CC(=O)CC2(CC2)C1.O=C1CC2(CC2)CC(=O)O1
InChIInChI=1S/C9H14O3.C8H11ClO3.C8H12O4.C8H10O2.C7H8N2.C7H10O4.C7H8O3/c1-7(10)5-9(3-4-9)6-8(11)12-2;2*1-12-7(11)5-8(2-3-8)4-6(9)10;9-6-3-7(10)5-8(4-6)1-2-8;8-5-3-7(1-2-7)4-6-9;8-5(9)3-7(1-2-7)4-6(10)11;8-5-3-7(1-2-7)4-6(9)10-5/h3-6H2,1-2H3;2-5H2,1H3;2-5H2,1H3,(H,9,10);1-5H2;1-4H2;1-4H2,(H,8,9)(H,10,11);1-4H2
InChIKeyLQHLLPZGEHEHAB-UHFFFAOYSA-N
MW1089.63 g/mol
LogP7.63
Rot. Bonds18

About 2-[1-(carboxymethyl)cyclopropyl]acetic acid;2-[1-(cyanomethyl)cyclopropyl]acetonitrile;2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid;methyl 2-[1-(2-chloro-2-oxoethyl)cyclopropyl]acetate;methyl 2-[1-(2-oxopropyl)cyclopropyl]acetate;6-oxaspiro[2.5]octane-5,7-dione;spiro[2.5]octane-5,7-dione

2-[1-(carboxymethyl)cyclopropyl]acetic acid;2-[1-(cyanomethyl)cyclopropyl]acetonitrile;2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid;methyl 2-[1-(2-chloro-2-oxoethyl)cyclopropyl]acetate;methyl 2-[1-(2-oxopropyl)cyclopropyl]acetate;6-oxaspiro[2.5]octane-5,7-dione;spiro[2.5]octane-5,7-dione (PubChem CID 159425530) has the molecular formula C54H73ClN2O19 and a molecular weight of 1089.63 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)cyclopropyl]acetic acid;2-[1-(cyanomethyl)cyclopropyl]acetonitrile;2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid;methyl 2-[1-(2-chloro-2-oxoethyl)cyclopropyl]acetate;methyl 2-[1-(2-oxopropyl)cyclopropyl]acetate;6-oxaspiro[2.5]octane-5,7-dione;spiro[2.5]octane-5,7-dione.

Molecular Properties

Compound Name2-[1-(carboxymethyl)cyclopropyl]acetic acid;2-[1-(cyanomethyl)cyclopropyl]acetonitrile;2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid;methyl 2-[1-(2-chloro-2-oxoethyl)cyclopropyl]acetate;methyl 2-[1-(2-oxopropyl)cyclopropyl]acetate;6-oxaspiro[2.5]octane-5,7-dione;spiro[2.5]octane-5,7-dione
PubChem CID159425530
Molecular FormulaC54H73ClN2O19
Molecular Weight1089.63 g/mol
Exact Mass1088.45
IUPAC Name2-[1-(carboxymethyl)cyclopropyl]acetic acid;2-[1-(cyanomethyl)cyclopropyl]acetonitrile;2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid;methyl 2-[1-(2-chloro-2-oxoethyl)cyclopropyl]acetate;methyl 2-[1-(2-oxopropyl)cyclopropyl]acetate;6-oxaspiro[2.5]octane-5,7-dione;spiro[2.5]octane-5,7-dione
SMILESCOC(=O)CC1(CC(=O)Cl)CC1.COC(=O)CC1(CC(=O)O)CC1.COC(=O)CC1(CC(C)=O)CC1.N#CCC1(CC#N)CC1.O=C(O)CC1(CC(=O)O)CC1.O=C1CC(=O)CC2(CC2)C1.O=C1CC2(CC2)CC(=O)O1
InChIInChI=1S/C9H14O3.C8H11ClO3.C8H12O4.C8H10O2.C7H8N2.C7H10O4.C7H8O3/c1-7(10)5-9(3-4-9)6-8(11)12-2;2*1-12-7(11)5-8(2-3-8)4-6(9)10;9-6-3-7(10)5-8(4-6)1-2-8;8-5-3-7(1-2-7)4-6-9;8-5(9)3-7(1-2-7)4-6(10)11;8-5-3-7(1-2-7)4-6(9)10-5/h3-6H2,1-2H3;2-5H2,1H3;2-5H2,1H3,(H,9,10);1-5H2;1-4H2;1-4H2,(H,8,9)(H,10,11);1-4H2
InChIKeyLQHLLPZGEHEHAB-UHFFFAOYSA-N
XLogP7.63
TPSA350.03 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.63
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[1-(carboxymethyl)cyclopropyl]acetic acid;2-[1-(cyanomethyl)cyclopropyl]acetonitrile;2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid;methyl 2-[1-(2-chloro-2-oxoethyl)cyclopropyl]acetate;methyl 2-[1-(2-oxopropyl)cyclopropyl]acetate;6-oxaspiro[2.5]octane-5,7-dione;spiro[2.5]octane-5,7-dione with MolForge

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Related Compounds

methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate
CID 178102236
ethane;2-[1-(2-oxopropyl)cyclopentyl]acetic acid
CID 143530710
methyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate
CID 65480365
methyl 2-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 65498072
methyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate
CID 65493645
methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate
CID 11019132
methyl 2-(1-propylcyclopropyl)acetate
CID 123587364
methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate
CID 113330804
2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid
CID 98118164
2-[1-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]cyclopentyl]acetic acid
CID 2811971
methyl 3-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]butanoate
CID 66113949
2-[1-[2-[(2-methoxy-2-oxoethyl)-propylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 61070380

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)cyclopropyl]acetic acid;2-[1-(cyanomethyl)cyclopropyl]acetonitrile;2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid;methyl 2-[1-(2-chloro-2-oxoethyl)cyclopropyl]acetate;methyl 2-[1-(2-oxopropyl)cyclopropyl]acetate;6-oxaspiro[2.5]octane-5,7-dione;spiro[2.5]octane-5,7-dione?
The IUPAC name of 2-[1-(carboxymethyl)cyclopropyl]acetic acid;2-[1-(cyanomethyl)cyclopropyl]acetonitrile;2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid;methyl 2-[1-(2-chloro-2-oxoethyl)cyclopropyl]acetate;methyl 2-[1-(2-oxopropyl)cyclopropyl]acetate;6-oxaspiro[2.5]octane-5,7-dione;spiro[2.5]octane-5,7-dione (CID 159425530) is 2-[1-(carboxymethyl)cyclopropyl]acetic acid;2-[1-(cyanomethyl)cyclopropyl]acetonitrile;2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid;methyl 2-[1-(2-chloro-2-oxoethyl)cyclopropyl]acetate;methyl 2-[1-(2-oxopropyl)cyclopropyl]acetate;6-oxaspiro[2.5]octane-5,7-dione;spiro[2.5]octane-5,7-dione.
What is the SMILES notation for 2-[1-(carboxymethyl)cyclopropyl]acetic acid;2-[1-(cyanomethyl)cyclopropyl]acetonitrile;2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid;methyl 2-[1-(2-chloro-2-oxoethyl)cyclopropyl]acetate;methyl 2-[1-(2-oxopropyl)cyclopropyl]acetate;6-oxaspiro[2.5]octane-5,7-dione;spiro[2.5]octane-5,7-dione?
The canonical SMILES for 2-[1-(carboxymethyl)cyclopropyl]acetic acid;2-[1-(cyanomethyl)cyclopropyl]acetonitrile;2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid;methyl 2-[1-(2-chloro-2-oxoethyl)cyclopropyl]acetate;methyl 2-[1-(2-oxopropyl)cyclopropyl]acetate;6-oxaspiro[2.5]octane-5,7-dione;spiro[2.5]octane-5,7-dione is COC(=O)CC1(CC(=O)Cl)CC1.COC(=O)CC1(CC(=O)O)CC1.COC(=O)CC1(CC(C)=O)CC1.N#CCC1(CC#N)CC1.O=C(O)CC1(CC(=O)O)CC1.O=C1CC(=O)CC2(CC2)C1.O=C1CC2(CC2)CC(=O)O1.
What is the InChIKey of 2-[1-(carboxymethyl)cyclopropyl]acetic acid;2-[1-(cyanomethyl)cyclopropyl]acetonitrile;2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid;methyl 2-[1-(2-chloro-2-oxoethyl)cyclopropyl]acetate;methyl 2-[1-(2-oxopropyl)cyclopropyl]acetate;6-oxaspiro[2.5]octane-5,7-dione;spiro[2.5]octane-5,7-dione?
The InChIKey is LQHLLPZGEHEHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3.C8H11ClO3.C8H12O4.C8H10O2.C7H8N2.C7H10O4.C7H8O3/c1-7(10)5-9(3-4-9)6-8(11)12-2;2*1-12-7(11)5-8(2-3-8)4-6(9)10;9-6-3-7(10)5-8(4-6)1-2-8;8-5-3-7(1-2-7)4-6-9;8-5(9)3-7(1-2-7)4-6(10)11;8-5-3-7(1-2-7)4-6(9)10-5/h3-6H2,1-2H3;2-5H2,1H3;2-5H2,1H3,(H,9,10);1-5H2;1-4H2;1-4H2,(H,8,9)(H,10,11);1-4H2.
What are the key properties of 2-[1-(carboxymethyl)cyclopropyl]acetic acid;2-[1-(cyanomethyl)cyclopropyl]acetonitrile;2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid;methyl 2-[1-(2-chloro-2-oxoethyl)cyclopropyl]acetate;methyl 2-[1-(2-oxopropyl)cyclopropyl]acetate;6-oxaspiro[2.5]octane-5,7-dione;spiro[2.5]octane-5,7-dione?
2-[1-(carboxymethyl)cyclopropyl]acetic acid;2-[1-(cyanomethyl)cyclopropyl]acetonitrile;2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid;methyl 2-[1-(2-chloro-2-oxoethyl)cyclopropyl]acetate;methyl 2-[1-(2-oxopropyl)cyclopropyl]acetate;6-oxaspiro[2.5]octane-5,7-dione;spiro[2.5]octane-5,7-dione has a molecular weight of 1089.63 g/mol, XLogP of 7.63, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)cyclopropyl]acetic acid;2-[1-(cyanomethyl)cyclopropyl]acetonitrile;2-[1-(2-methoxy-2-oxoethyl)cyclopropyl]acetic acid;methyl 2-[1-(2-chloro-2-oxoethyl)cyclopropyl]acetate;methyl 2-[1-(2-oxopropyl)cyclopropyl]acetate;6-oxaspiro[2.5]octane-5,7-dione;spiro[2.5]octane-5,7-dione is sourced from PubChem (CID 159425530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).