cis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid

C13H21NO5 — CID 93378828

IUPACcis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOC(=O)CCN(CC(C)C)C(=O)[C@@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C13H21NO5/c1-8(2)7-14(5-4-11(15)19-3)12(16)9-6-10(9)13(17)18/h8-10H,4-7H2,1-3H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyXGTCJRYXSTVYHU-ZJUUUORDSA-N
MW271.31 g/mol
LogP0.75
Rot. Bonds7

About cis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 93378828) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID93378828
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namecis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOC(=O)CCN(CC(C)C)C(=O)[C@@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C13H21NO5/c1-8(2)7-14(5-4-11(15)19-3)12(16)9-6-10(9)13(17)18/h8-10H,4-7H2,1-3H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyXGTCJRYXSTVYHU-ZJUUUORDSA-N
XLogP0.75
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-2-[ethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93344004
2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54876322
cis-(1S,2R)-2-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93378256
methyl 3-[2-methylpropyl-[(2R)-pyrrolidine-2-carbonyl]amino]propanoate
CID 93373232
2-[2-ethylbutyl-(2-methoxy-2-oxoethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60949936
methyl 3-[2-methylpropyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoate
CID 78981696
methyl 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62010902
2-[2-methylpropyl(propan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60948640
methyl 3-[2-methylpropyl-(6-oxopiperidine-3-carbonyl)amino]propanoate
CID 112732298
methyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate
CID 103733048
methyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate
CID 166334711
methyl 3-[4-hydroxybutanoyl(2-methylpropyl)amino]propanoate
CID 79203299

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 93378828) is cis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid is COC(=O)CCN(CC(C)C)C(=O)[C@@H]1C[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is XGTCJRYXSTVYHU-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21NO5/c1-8(2)7-14(5-4-11(15)19-3)12(16)9-6-10(9)13(17)18/h8-10H,4-7H2,1-3H3,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93378828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).