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

C18H24N2O3 — CID 98888201

IUPACmethyl (3aS,6aS)-2-[(2-acetamidophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1NC(C)=O)C2
InChIInChI=1S/C18H24N2O3/c1-13(21)19-16-8-4-3-6-14(16)10-20-11-15-7-5-9-18(15,12-20)17(22)23-2/h3-4,6,8,15H,5,7,9-12H2,1-2H3,(H,19,21)/t15-,18-/m1/s1
InChIKeyXRQHUJURCNKUSC-CRAIPNDOSA-N
MW316.40 g/mol
LogP2.42
Rot. Bonds4

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

methyl (3aS,6aS)-2-[(2-acetamidophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (PubChem CID 98888201) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl (3aS,6aS)-2-[(2-acetamidophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-2-[(2-acetamidophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
PubChem CID98888201
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Namemethyl (3aS,6aS)-2-[(2-acetamidophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1NC(C)=O)C2
InChIInChI=1S/C18H24N2O3/c1-13(21)19-16-8-4-3-6-14(16)10-20-11-15-7-5-9-18(15,12-20)17(22)23-2/h3-4,6,8,15H,5,7,9-12H2,1-2H3,(H,19,21)/t15-,18-/m1/s1
InChIKeyXRQHUJURCNKUSC-CRAIPNDOSA-N
XLogP2.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
methyl (3aR,6aR)-2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 97350488
methyl (3aR,6aR)-2-(1,3-thiazol-5-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 97350493
(3aS,6aR)-2-[[2-(2-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045297
(3aS,6aR)-2-[(2-butoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045036
(3aS,6aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045208
(3aS,6aR)-2-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045073
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
(3aS,6aR)-2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680039
(3aS,6aR)-2-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045354
(3aS,6aR)-2-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681616
(3aS,6aR)-2-[(4-fluoro-2-methylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045321

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-2-[(2-acetamidophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,6aS)-2-[(2-acetamidophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (CID 98888201) is methyl (3aS,6aS)-2-[(2-acetamidophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-2-[(2-acetamidophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-2-[(2-acetamidophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is COC(=O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1NC(C)=O)C2.
What is the InChIKey of methyl (3aS,6aS)-2-[(2-acetamidophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The InChIKey is XRQHUJURCNKUSC-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-13(21)19-16-8-4-3-6-14(16)10-20-11-15-7-5-9-18(15,12-20)17(22)23-2/h3-4,6,8,15H,5,7,9-12H2,1-2H3,(H,19,21)/t15-,18-/m1/s1.
What are the key properties of methyl (3aS,6aS)-2-[(2-acetamidophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
methyl (3aS,6aS)-2-[(2-acetamidophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-2-[(2-acetamidophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is sourced from PubChem (CID 98888201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).