methyl (2S,3aR,6aS)-2-benzyl-6a-methyl-1-phenylmethoxy-3,4-dihydro-2H-cyclopenta[b]pyrrole-3a-carboxylate

C24H27NO3 — CID 139068886

IUPACmethyl (2S,3aR,6aS)-2-benzyl-6a-methyl-1-phenylmethoxy-3,4-dihydro-2H-cyclopenta[b]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12CC=C[C@]1(C)N(OCc1ccccc1)[C@@H](Cc1ccccc1)C2
InChIInChI=1S/C24H27NO3/c1-23-14-9-15-24(23,22(26)27-2)17-21(16-19-10-5-3-6-11-19)25(23)28-18-20-12-7-4-8-13-20/h3-14,21H,15-18H2,1-2H3/t21-,23-,24-/m0/s1
InChIKeyLTMQTQGKCSYYCN-XWGVYQGASA-N
MW377.48 g/mol
LogP4.31
Rot. Bonds6

About methyl (2S,3aR,6aS)-2-benzyl-6a-methyl-1-phenylmethoxy-3,4-dihydro-2H-cyclopenta[b]pyrrole-3a-carboxylate

methyl (2S,3aR,6aS)-2-benzyl-6a-methyl-1-phenylmethoxy-3,4-dihydro-2H-cyclopenta[b]pyrrole-3a-carboxylate (PubChem CID 139068886) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl (2S,3aR,6aS)-2-benzyl-6a-methyl-1-phenylmethoxy-3,4-dihydro-2H-cyclopenta[b]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,6aS)-2-benzyl-6a-methyl-1-phenylmethoxy-3,4-dihydro-2H-cyclopenta[b]pyrrole-3a-carboxylate
PubChem CID139068886
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Namemethyl (2S,3aR,6aS)-2-benzyl-6a-methyl-1-phenylmethoxy-3,4-dihydro-2H-cyclopenta[b]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12CC=C[C@]1(C)N(OCc1ccccc1)[C@@H](Cc1ccccc1)C2
InChIInChI=1S/C24H27NO3/c1-23-14-9-15-24(23,22(26)27-2)17-21(16-19-10-5-3-6-11-19)25(23)28-18-20-12-7-4-8-13-20/h3-14,21H,15-18H2,1-2H3/t21-,23-,24-/m0/s1
InChIKeyLTMQTQGKCSYYCN-XWGVYQGASA-N
XLogP4.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (3aR,8bS)-2-(2-methoxy-2-oxoethyl)-8b-methyl-1-phenylmethoxy-3,4-dihydro-2H-indeno[1,2-b]pyrrole-3a-carboxylate
CID 11625991
N-(2,2,6,6-tetramethyl-1-phenylmethoxypiperidin-4-yl)acetamide
CID 102049531
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate
CID 129418563
tert-butyl N-(2,2,6,6-tetramethyl-1-phenylmethoxypiperidin-4-yl)carbamate
CID 58420812
dimethyl 2-benzylpiperidine-4,4-dicarboxylate
CID 162768511
(2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid
CID 90977597
dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
CID 10494793
methoxymethylbenzene;methyl acetate
CID 54330728
methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 163665985
methyl (2S,5R)-5-hydroxy-3-methyl-2-(phenylmethoxymethyl)oxolane-3-carboxylate
CID 91242398
dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150335981

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,6aS)-2-benzyl-6a-methyl-1-phenylmethoxy-3,4-dihydro-2H-cyclopenta[b]pyrrole-3a-carboxylate?
The IUPAC name of methyl (2S,3aR,6aS)-2-benzyl-6a-methyl-1-phenylmethoxy-3,4-dihydro-2H-cyclopenta[b]pyrrole-3a-carboxylate (CID 139068886) is methyl (2S,3aR,6aS)-2-benzyl-6a-methyl-1-phenylmethoxy-3,4-dihydro-2H-cyclopenta[b]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (2S,3aR,6aS)-2-benzyl-6a-methyl-1-phenylmethoxy-3,4-dihydro-2H-cyclopenta[b]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (2S,3aR,6aS)-2-benzyl-6a-methyl-1-phenylmethoxy-3,4-dihydro-2H-cyclopenta[b]pyrrole-3a-carboxylate is COC(=O)[C@@]12CC=C[C@]1(C)N(OCc1ccccc1)[C@@H](Cc1ccccc1)C2.
What is the InChIKey of methyl (2S,3aR,6aS)-2-benzyl-6a-methyl-1-phenylmethoxy-3,4-dihydro-2H-cyclopenta[b]pyrrole-3a-carboxylate?
The InChIKey is LTMQTQGKCSYYCN-XWGVYQGASA-N. The full InChI is InChI=1S/C24H27NO3/c1-23-14-9-15-24(23,22(26)27-2)17-21(16-19-10-5-3-6-11-19)25(23)28-18-20-12-7-4-8-13-20/h3-14,21H,15-18H2,1-2H3/t21-,23-,24-/m0/s1.
What are the key properties of methyl (2S,3aR,6aS)-2-benzyl-6a-methyl-1-phenylmethoxy-3,4-dihydro-2H-cyclopenta[b]pyrrole-3a-carboxylate?
methyl (2S,3aR,6aS)-2-benzyl-6a-methyl-1-phenylmethoxy-3,4-dihydro-2H-cyclopenta[b]pyrrole-3a-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,6aS)-2-benzyl-6a-methyl-1-phenylmethoxy-3,4-dihydro-2H-cyclopenta[b]pyrrole-3a-carboxylate is sourced from PubChem (CID 139068886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).