[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C21H28N2O4 — CID 141263315

IUPAC[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESO=C(OC[C@@H]1CCCN1C(=O)OCc1ccccc1)N1CC2CCCC2C1
InChIInChI=1S/C21H28N2O4/c24-20(22-12-17-8-4-9-18(17)13-22)27-15-19-10-5-11-23(19)21(25)26-14-16-6-2-1-3-7-16/h1-3,6-7,17-19H,4-5,8-15H2/t17?,18?,19-/m0/s1
InChIKeyLWTXGXHQDYTJFZ-ACBHZAAOSA-N
MW372.47 g/mol
LogP3.66
Rot. Bonds4

About [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 141263315) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID141263315
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESO=C(OC[C@@H]1CCCN1C(=O)OCc1ccccc1)N1CC2CCCC2C1
InChIInChI=1S/C21H28N2O4/c24-20(22-12-17-8-4-9-18(17)13-22)27-15-19-10-5-11-23(19)21(25)26-14-16-6-2-1-3-7-16/h1-3,6-7,17-19H,4-5,8-15H2/t17?,18?,19-/m0/s1
InChIKeyLWTXGXHQDYTJFZ-ACBHZAAOSA-N
XLogP3.66
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl 2-(2-hydroxyethoxymethyl)piperidine-1-carboxylate
CID 66563825
benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
CID 177494316
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
CID 47002984
benzyl (2R)-2-(methoxymethoxymethyl)piperidine-1-carboxylate
CID 129394028
benzyl 3-(2-aminocyclopropyl)piperidine-1-carboxylate
CID 130138209

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 141263315) is [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is O=C(OC[C@@H]1CCCN1C(=O)OCc1ccccc1)N1CC2CCCC2C1.
What is the InChIKey of [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is LWTXGXHQDYTJFZ-ACBHZAAOSA-N. The full InChI is InChI=1S/C21H28N2O4/c24-20(22-12-17-8-4-9-18(17)13-22)27-15-19-10-5-11-23(19)21(25)26-14-16-6-2-1-3-7-16/h1-3,6-7,17-19H,4-5,8-15H2/t17?,18?,19-/m0/s1.
What are the key properties of [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 141263315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).