methyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate

C10H15NO3 — CID 146435938

IUPACmethyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC(=O)C[C@@H]2CN1C
InChIInChI=1S/C10H15NO3/c1-11-5-6-3-7(12)4-8(6)9(11)10(13)14-2/h6,8-9H,3-5H2,1-2H3/t6-,8-,9+/m1/s1
InChIKeyMTNBVJXVYZQBEJ-VDAHYXPESA-N
MW197.23 g/mol
LogP0.07
Rot. Bonds1

About methyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate

methyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 146435938) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID146435938
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC(=O)C[C@@H]2CN1C
InChIInChI=1S/C10H15NO3/c1-11-5-6-3-7(12)4-8(6)9(11)10(13)14-2/h6,8-9H,3-5H2,1-2H3/t6-,8-,9+/m1/s1
InChIKeyMTNBVJXVYZQBEJ-VDAHYXPESA-N
XLogP0.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 97290576
2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 154356929
(3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
CID 66669431
methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 121006982
methyl 1,3,5-trimethylpiperidine-2-carboxylate
CID 123500244
methyl 1-methyl-5-oxopiperidine-2-carboxylate
CID 131405839
methyl (2S,3S)-3-(2-hydroxypropan-2-yl)-1-methyl-4-oxopyrrolidine-2-carboxylate;methyl (2S)-1-methyl-4-oxopyrrolidine-2-carboxylate
CID 158628247
ethyl 5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 59789428
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969
3-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 86648338
3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 162598969

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate (CID 146435938) is methyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@H]1[C@@H]2CC(=O)C[C@@H]2CN1C.
What is the InChIKey of methyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is MTNBVJXVYZQBEJ-VDAHYXPESA-N. The full InChI is InChI=1S/C10H15NO3/c1-11-5-6-3-7(12)4-8(6)9(11)10(13)14-2/h6,8-9H,3-5H2,1-2H3/t6-,8-,9+/m1/s1.
What are the key properties of methyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate?
methyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 0.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 146435938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).