methyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate

C12H20N2O3 — CID 102891196

IUPACmethyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1NCC2CCCC21
InChIInChI=1S/C12H20N2O3/c1-7(12(16)17-2)14-11(15)10-9-5-3-4-8(9)6-13-10/h7-10,13H,3-6H2,1-2H3,(H,14,15)/t7-,8?,9?,10?/m0/s1
InChIKeyZAUPPOLNNPERCR-KJTVYLTBSA-N
MW240.30 g/mol
LogP0.05
Rot. Bonds3

About methyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate

methyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate (PubChem CID 102891196) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate
PubChem CID102891196
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namemethyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1NCC2CCCC21
InChIInChI=1S/C12H20N2O3/c1-7(12(16)17-2)14-11(15)10-9-5-3-4-8(9)6-13-10/h7-10,13H,3-6H2,1-2H3,(H,14,15)/t7-,8?,9?,10?/m0/s1
InChIKeyZAUPPOLNNPERCR-KJTVYLTBSA-N
XLogP0.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate with MolForge

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Related Compounds

N-(1-amino-1-oxopropan-2-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890661
N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893672
N-(2-methylpentan-3-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892730
N-(1,3-dihydroxypropan-2-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893232
methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 97358975
N-(2-methylpropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890096
N-[1-(4-methoxyphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893283
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid
CID 102892098
N-(4-ethylsulfanylbutan-2-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893859
(2R)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 107824424
N-(2-methoxyethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890092
N-(2-amino-2-oxoethoxy)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893629

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate?
The IUPAC name of methyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate (CID 102891196) is methyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate is COC(=O)[C@H](C)NC(=O)C1NCC2CCCC21.
What is the InChIKey of methyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate?
The InChIKey is ZAUPPOLNNPERCR-KJTVYLTBSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-7(12(16)17-2)14-11(15)10-9-5-3-4-8(9)6-13-10/h7-10,13H,3-6H2,1-2H3,(H,14,15)/t7-,8?,9?,10?/m0/s1.
What are the key properties of methyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate?
methyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate has a molecular weight of 240.30 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate is sourced from PubChem (CID 102891196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).