cyclopropane;methyl 3-[2-(4-aminocyclopent-2-en-1-yl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate

C22H31NO4 — CID 142371128

IUPACcyclopropane;methyl 3-[2-(4-aminocyclopent-2-en-1-yl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
SMILESC1CC1.COC(=O)C(C)Cc1ccc2c(c1)OC(C1C=CC(N)C1)CC2O
InChIInChI=1S/C19H25NO4.C3H6/c1-11(19(22)23-2)7-12-3-6-15-16(21)10-17(24-18(15)8-12)13-4-5-14(20)9-13;1-2-3-1/h3-6,8,11,13-14,16-17,21H,7,9-10,20H2,1-2H3;1-3H2
InChIKeyVDYHXCXNSXMVKI-UHFFFAOYSA-N
MW373.49 g/mol
LogP3.30
Rot. Bonds4

About cyclopropane;methyl 3-[2-(4-aminocyclopent-2-en-1-yl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate

cyclopropane;methyl 3-[2-(4-aminocyclopent-2-en-1-yl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate (PubChem CID 142371128) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is cyclopropane;methyl 3-[2-(4-aminocyclopent-2-en-1-yl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate.

Molecular Properties

Compound Namecyclopropane;methyl 3-[2-(4-aminocyclopent-2-en-1-yl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
PubChem CID142371128
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Namecyclopropane;methyl 3-[2-(4-aminocyclopent-2-en-1-yl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
SMILESC1CC1.COC(=O)C(C)Cc1ccc2c(c1)OC(C1C=CC(N)C1)CC2O
InChIInChI=1S/C19H25NO4.C3H6/c1-11(19(22)23-2)7-12-3-6-15-16(21)10-17(24-18(15)8-12)13-4-5-14(20)9-13;1-2-3-1/h3-6,8,11,13-14,16-17,21H,7,9-10,20H2,1-2H3;1-3H2
InChIKeyVDYHXCXNSXMVKI-UHFFFAOYSA-N
XLogP3.30
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 159670756
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methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
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methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 83197947
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
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CID 145377876
cyclopropane;methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-2-methylpropanoate
CID 144899407
cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate
CID 145011404
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl 3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 145014303

Frequently Asked Questions

What is the IUPAC name of cyclopropane;methyl 3-[2-(4-aminocyclopent-2-en-1-yl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate?
The IUPAC name of cyclopropane;methyl 3-[2-(4-aminocyclopent-2-en-1-yl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate (CID 142371128) is cyclopropane;methyl 3-[2-(4-aminocyclopent-2-en-1-yl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate.
What is the SMILES notation for cyclopropane;methyl 3-[2-(4-aminocyclopent-2-en-1-yl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate?
The canonical SMILES for cyclopropane;methyl 3-[2-(4-aminocyclopent-2-en-1-yl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate is C1CC1.COC(=O)C(C)Cc1ccc2c(c1)OC(C1C=CC(N)C1)CC2O.
What is the InChIKey of cyclopropane;methyl 3-[2-(4-aminocyclopent-2-en-1-yl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate?
The InChIKey is VDYHXCXNSXMVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4.C3H6/c1-11(19(22)23-2)7-12-3-6-15-16(21)10-17(24-18(15)8-12)13-4-5-14(20)9-13;1-2-3-1/h3-6,8,11,13-14,16-17,21H,7,9-10,20H2,1-2H3;1-3H2.
What are the key properties of cyclopropane;methyl 3-[2-(4-aminocyclopent-2-en-1-yl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate?
cyclopropane;methyl 3-[2-(4-aminocyclopent-2-en-1-yl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate has a molecular weight of 373.49 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;methyl 3-[2-(4-aminocyclopent-2-en-1-yl)-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate is sourced from PubChem (CID 142371128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).