methyl (3S)-3-[(1-cyanocyclopentanecarbonyl)amino]butanoate

C12H18N2O3 — CID 96546829

IUPACmethyl (3S)-3-[(1-cyanocyclopentanecarbonyl)amino]butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)C1(C#N)CCCC1
InChIInChI=1S/C12H18N2O3/c1-9(7-10(15)17-2)14-11(16)12(8-13)5-3-4-6-12/h9H,3-7H2,1-2H3,(H,14,16)/t9-/m0/s1
InChIKeyLMTMRYMVVCMFNW-VIFPVBQESA-N
MW238.29 g/mol
LogP1.14
Rot. Bonds4

About methyl (3S)-3-[(1-cyanocyclopentanecarbonyl)amino]butanoate

methyl (3S)-3-[(1-cyanocyclopentanecarbonyl)amino]butanoate (PubChem CID 96546829) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl (3S)-3-[(1-cyanocyclopentanecarbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(1-cyanocyclopentanecarbonyl)amino]butanoate
PubChem CID96546829
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl (3S)-3-[(1-cyanocyclopentanecarbonyl)amino]butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)C1(C#N)CCCC1
InChIInChI=1S/C12H18N2O3/c1-9(7-10(15)17-2)14-11(16)12(8-13)5-3-4-6-12/h9H,3-7H2,1-2H3,(H,14,16)/t9-/m0/s1
InChIKeyLMTMRYMVVCMFNW-VIFPVBQESA-N
XLogP1.14
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(1-cyanocyclopentanecarbonyl)amino]butanoate?
The IUPAC name of methyl (3S)-3-[(1-cyanocyclopentanecarbonyl)amino]butanoate (CID 96546829) is methyl (3S)-3-[(1-cyanocyclopentanecarbonyl)amino]butanoate.
What is the SMILES notation for methyl (3S)-3-[(1-cyanocyclopentanecarbonyl)amino]butanoate?
The canonical SMILES for methyl (3S)-3-[(1-cyanocyclopentanecarbonyl)amino]butanoate is COC(=O)C[C@H](C)NC(=O)C1(C#N)CCCC1.
What is the InChIKey of methyl (3S)-3-[(1-cyanocyclopentanecarbonyl)amino]butanoate?
The InChIKey is LMTMRYMVVCMFNW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9(7-10(15)17-2)14-11(16)12(8-13)5-3-4-6-12/h9H,3-7H2,1-2H3,(H,14,16)/t9-/m0/s1.
What are the key properties of methyl (3S)-3-[(1-cyanocyclopentanecarbonyl)amino]butanoate?
methyl (3S)-3-[(1-cyanocyclopentanecarbonyl)amino]butanoate has a molecular weight of 238.29 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(1-cyanocyclopentanecarbonyl)amino]butanoate is sourced from PubChem (CID 96546829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).