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

C16H20N2O3 — CID 102892643

IUPACmethyl 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2NCC3CCCC32)c1
InChIInChI=1S/C16H20N2O3/c1-21-16(20)10-4-2-6-12(8-10)18-15(19)14-13-7-3-5-11(13)9-17-14/h2,4,6,8,11,13-14,17H,3,5,7,9H2,1H3,(H,18,19)
InChIKeyODBGXKVHKBYTDQ-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.80
Rot. Bonds3

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

methyl 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)benzoate (PubChem CID 102892643) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)benzoate
PubChem CID102892643
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2NCC3CCCC32)c1
InChIInChI=1S/C16H20N2O3/c1-21-16(20)10-4-2-6-12(8-10)18-15(19)14-13-7-3-5-11(13)9-17-14/h2,4,6,8,11,13-14,17H,3,5,7,9H2,1H3,(H,18,19)
InChIKeyODBGXKVHKBYTDQ-UHFFFAOYSA-N
XLogP1.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(3-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890291
N-(3-methylsulfanylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890122
N-(3-bromo-4-methoxyphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893248
5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-2-methylbenzoic acid
CID 102893095
N-(2,6-dimethylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;hydrochloride
CID 174853204
N-(2,6-diethylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890146
N-(3-fluoro-4-hydroxyphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893200
N-[4-(dimethylamino)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890746
N-(3-chloro-4-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890479
N-(1H-indol-5-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892360
methyl 3-[(2-aminocyclohexanecarbonyl)amino]benzoate
CID 64823451
N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890177

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)benzoate?
The IUPAC name of methyl 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)benzoate (CID 102892643) is methyl 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)benzoate.
What is the SMILES notation for methyl 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)benzoate?
The canonical SMILES for methyl 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)benzoate is COC(=O)c1cccc(NC(=O)C2NCC3CCCC32)c1.
What is the InChIKey of methyl 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)benzoate?
The InChIKey is ODBGXKVHKBYTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-21-16(20)10-4-2-6-12(8-10)18-15(19)14-13-7-3-5-11(13)9-17-14/h2,4,6,8,11,13-14,17H,3,5,7,9H2,1H3,(H,18,19).
What are the key properties of methyl 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)benzoate?
methyl 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)benzoate has a molecular weight of 288.35 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)benzoate is sourced from PubChem (CID 102892643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).