methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate

C24H32N2O4 — CID 70384270

IUPACmethyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccccc1
InChIInChI=1S/C24H32N2O4/c1-30-24(29)20-13-7-15-25(20)23(28)21-16-18-11-6-12-19(18)26(21)22(27)14-5-10-17-8-3-2-4-9-17/h2-4,8-9,18-21H,5-7,10-16H2,1H3/t18-,19-,20-,21?/m0/s1
InChIKeyLZWIZQWUGGHGNR-AVJWEPTDSA-N
MW412.53 g/mol
LogP2.94
Rot. Bonds6

About methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 70384270) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID70384270
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Namemethyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccccc1
InChIInChI=1S/C24H32N2O4/c1-30-24(29)20-13-7-15-25(20)23(28)21-16-18-11-6-12-19(18)26(21)22(27)14-5-10-17-8-3-2-4-9-17/h2-4,8-9,18-21H,5-7,10-16H2,1H3/t18-,19-,20-,21?/m0/s1
InChIKeyLZWIZQWUGGHGNR-AVJWEPTDSA-N
XLogP2.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 11704913
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017
1-[4-(2-phenylethoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168969
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
methyl 2-oxo-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]acetate
CID 11120688
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one
CID 56856589
4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 15080758
1-[(2S)-2-[(2S)-2-(1,3-oxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 22864567
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate (CID 70384270) is methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)C1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccccc1.
What is the InChIKey of methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is LZWIZQWUGGHGNR-AVJWEPTDSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-30-24(29)20-13-7-15-25(20)23(28)21-16-18-11-6-12-19(18)26(21)22(27)14-5-10-17-8-3-2-4-9-17/h2-4,8-9,18-21H,5-7,10-16H2,1H3/t18-,19-,20-,21?/m0/s1.
What are the key properties of methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(3aS,6aS)-1-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70384270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).