1-[(2S,3aS,6aS)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one

C23H32N2O3 — CID 18642633

IUPAC1-[(2S,3aS,6aS)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccccc1)N1CCC[C@H]1CO
InChIInChI=1S/C23H32N2O3/c26-16-19-11-6-14-24(19)23(28)21-15-18-10-5-12-20(18)25(21)22(27)13-4-9-17-7-2-1-3-8-17/h1-3,7-8,18-21,26H,4-6,9-16H2/t18-,19-,20-,21-/m0/s1
InChIKeyMPFFJANBFDIONN-TUFLPTIASA-N
MW384.52 g/mol
LogP2.76
Rot. Bonds6

About 1-[(2S,3aS,6aS)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one

1-[(2S,3aS,6aS)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one (PubChem CID 18642633) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[(2S,3aS,6aS)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,3aS,6aS)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one
PubChem CID18642633
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name1-[(2S,3aS,6aS)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccccc1)N1CCC[C@H]1CO
InChIInChI=1S/C23H32N2O3/c26-16-19-11-6-14-24(19)23(28)21-15-18-10-5-12-20(18)25(21)22(27)13-4-9-17-7-2-1-3-8-17/h1-3,7-8,18-21,26H,4-6,9-16H2/t18-,19-,20-,21-/m0/s1
InChIKeyMPFFJANBFDIONN-TUFLPTIASA-N
XLogP2.76
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,3aS,6aS)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one with MolForge

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Related Compounds

CID 72200810
CID 72200810
CID 155556394
CID 155556394
CID 134383225
CID 134383225
CID 18642596
CID 18642596
CID 18642604
CID 18642604
CID 18642612
CID 18642612
CID 70384232
CID 70384232
CID 56962317
CID 56962317
CID 56962319
CID 56962319
CID 10383653
CID 10383653
CID 14276395
CID 14276395
CID 14276396
CID 14276396

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,6aS)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S,3aS,6aS)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one (CID 18642633) is 1-[(2S,3aS,6aS)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S,3aS,6aS)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S,3aS,6aS)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one is O=C([C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCCc1ccccc1)N1CCC[C@H]1CO.
What is the InChIKey of 1-[(2S,3aS,6aS)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one?
The InChIKey is MPFFJANBFDIONN-TUFLPTIASA-N. The full InChI is InChI=1S/C23H32N2O3/c26-16-19-11-6-14-24(19)23(28)21-15-18-10-5-12-20(18)25(21)22(27)13-4-9-17-7-2-1-3-8-17/h1-3,7-8,18-21,26H,4-6,9-16H2/t18-,19-,20-,21-/m0/s1.
What are the key properties of 1-[(2S,3aS,6aS)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one?
1-[(2S,3aS,6aS)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one has a molecular weight of 384.52 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,6aS)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 18642633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).