methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate

C11H15NO3 — CID 10987512

IUPACmethyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate
SMILESCOC(=O)CC[C@@]1(C)C(=O)CC[C@@H]1C#N
InChIInChI=1S/C11H15NO3/c1-11(6-5-10(14)15-2)8(7-12)3-4-9(11)13/h8H,3-6H2,1-2H3/t8-,11-/m1/s1
InChIKeyRHCWZEXNUYCPTB-LDYMZIIASA-N
MW209.24 g/mol
LogP1.45
Rot. Bonds3

About methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate

methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate (PubChem CID 10987512) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate
PubChem CID10987512
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate
SMILESCOC(=O)CC[C@@]1(C)C(=O)CC[C@@H]1C#N
InChIInChI=1S/C11H15NO3/c1-11(6-5-10(14)15-2)8(7-12)3-4-9(11)13/h8H,3-6H2,1-2H3/t8-,11-/m1/s1
InChIKeyRHCWZEXNUYCPTB-LDYMZIIASA-N
XLogP1.45
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1R)-1,2-dimethyl-3-oxocyclopentyl]acetate
CID 162420345
methyl 2-[(1S)-1,2-dimethyl-3-oxocyclopentyl]acetate
CID 162420346
Ethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate
CID 11780029
Methyl 6-cyano-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 102253488
ethyl (3aR,4R,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
CID 135021498
ethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
CID 135041379
Methyl 2-cyano-4-oxocycloheptane-1-carboxylate
CID 164673328
methyl 2-((1R,2R,3aR,6aR)-1-cyano-1,2-dimethyl-6-oxohexahydropentalen-3a(1H)-yl)acetate
CID 164889746
methyl 2-((3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-1-oxooctahydro-3aH-inden-3a-yl)acetate
CID 164889797
methyl 2-((3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethyl-1-oxooctahydro-3aH-inden-3a-yl)acetate
CID 164889843
Cyclopentanepropanoic acid, 1-acetyl-2,2-dimethyl-, methyl ester
CID 538955
Cyano-(3-oxocyclopentyl)acetic acid, ethyl ester
CID 557817

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate?
The IUPAC name of methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate (CID 10987512) is methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate.
What is the SMILES notation for methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate?
The canonical SMILES for methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate is COC(=O)CC[C@@]1(C)C(=O)CC[C@@H]1C#N.
What is the InChIKey of methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate?
The InChIKey is RHCWZEXNUYCPTB-LDYMZIIASA-N. The full InChI is InChI=1S/C11H15NO3/c1-11(6-5-10(14)15-2)8(7-12)3-4-9(11)13/h8H,3-6H2,1-2H3/t8-,11-/m1/s1.
What are the key properties of methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate?
methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate has a molecular weight of 209.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate is sourced from PubChem (CID 10987512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).