(3aR,6aS)-3a-(2-nitrophenyl)-1-[(1S)-1-phenylethyl]-3,5,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-4-one

C21H22N2O3 — CID 101104089

IUPAC(3aR,6aS)-3a-(2-nitrophenyl)-1-[(1S)-1-phenylethyl]-3,5,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-4-one
SMILESC[C@@H](c1ccccc1)N1CC[C@]2(c3ccccc3[N+](=O)[O-])C(=O)CC[C@H]12
InChIInChI=1S/C21H22N2O3/c1-15(16-7-3-2-4-8-16)22-14-13-21(19(22)11-12-20(21)24)17-9-5-6-10-18(17)23(25)26/h2-10,15,19H,11-14H2,1H3/t15-,19-,21+/m0/s1
InChIKeyJIAUBQPJRZLGHH-PAXLWEDBSA-N
MW350.42 g/mol
LogP4.03
Rot. Bonds4

About (3aR,6aS)-3a-(2-nitrophenyl)-1-[(1S)-1-phenylethyl]-3,5,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-4-one

(3aR,6aS)-3a-(2-nitrophenyl)-1-[(1S)-1-phenylethyl]-3,5,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-4-one (PubChem CID 101104089) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3aR,6aS)-3a-(2-nitrophenyl)-1-[(1S)-1-phenylethyl]-3,5,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-3a-(2-nitrophenyl)-1-[(1S)-1-phenylethyl]-3,5,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-4-one
PubChem CID101104089
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(3aR,6aS)-3a-(2-nitrophenyl)-1-[(1S)-1-phenylethyl]-3,5,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-4-one
SMILESC[C@@H](c1ccccc1)N1CC[C@]2(c3ccccc3[N+](=O)[O-])C(=O)CC[C@H]12
InChIInChI=1S/C21H22N2O3/c1-15(16-7-3-2-4-8-16)22-14-13-21(19(22)11-12-20(21)24)17-9-5-6-10-18(17)23(25)26/h2-10,15,19H,11-14H2,1H3/t15-,19-,21+/m0/s1
InChIKeyJIAUBQPJRZLGHH-PAXLWEDBSA-N
XLogP4.03
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3a-(2-nitrophenyl)-1-[(1S)-1-phenylethyl]-3,5,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-3a-(2-nitrophenyl)-1-[(1S)-1-phenylethyl]-3,5,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-4-one (CID 101104089) is (3aR,6aS)-3a-(2-nitrophenyl)-1-[(1S)-1-phenylethyl]-3,5,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-3a-(2-nitrophenyl)-1-[(1S)-1-phenylethyl]-3,5,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-3a-(2-nitrophenyl)-1-[(1S)-1-phenylethyl]-3,5,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-4-one is C[C@@H](c1ccccc1)N1CC[C@]2(c3ccccc3[N+](=O)[O-])C(=O)CC[C@H]12.
What is the InChIKey of (3aR,6aS)-3a-(2-nitrophenyl)-1-[(1S)-1-phenylethyl]-3,5,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-4-one?
The InChIKey is JIAUBQPJRZLGHH-PAXLWEDBSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15(16-7-3-2-4-8-16)22-14-13-21(19(22)11-12-20(21)24)17-9-5-6-10-18(17)23(25)26/h2-10,15,19H,11-14H2,1H3/t15-,19-,21+/m0/s1.
What are the key properties of (3aR,6aS)-3a-(2-nitrophenyl)-1-[(1S)-1-phenylethyl]-3,5,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-4-one?
(3aR,6aS)-3a-(2-nitrophenyl)-1-[(1S)-1-phenylethyl]-3,5,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-4-one has a molecular weight of 350.42 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3a-(2-nitrophenyl)-1-[(1S)-1-phenylethyl]-3,5,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-4-one is sourced from PubChem (CID 101104089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).