(2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine

C20H32N2O2 — CID 102356628

IUPAC(2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine
SMILESCCCCCCCCC[C@@H]1[C@@H]([N+](=O)[O-])CCN1Cc1ccccc1
InChIInChI=1S/C20H32N2O2/c1-2-3-4-5-6-7-11-14-19-20(22(23)24)15-16-21(19)17-18-12-9-8-10-13-18/h8-10,12-13,19-20H,2-7,11,14-17H2,1H3/t19-,20+/m1/s1
InChIKeyDIPZEOAUCYOOQQ-UXHICEINSA-N
MW332.49 g/mol
LogP5.05
Rot. Bonds11

About (2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine

(2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine (PubChem CID 102356628) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine.

Molecular Properties

Compound Name(2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine
PubChem CID102356628
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name(2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine
SMILESCCCCCCCCC[C@@H]1[C@@H]([N+](=O)[O-])CCN1Cc1ccccc1
InChIInChI=1S/C20H32N2O2/c1-2-3-4-5-6-7-11-14-19-20(22(23)24)15-16-21(19)17-18-12-9-8-10-13-18/h8-10,12-13,19-20H,2-7,11,14-17H2,1H3/t19-,20+/m1/s1
InChIKeyDIPZEOAUCYOOQQ-UXHICEINSA-N
XLogP5.05
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine?
The IUPAC name of (2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine (CID 102356628) is (2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine.
What is the SMILES notation for (2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine?
The canonical SMILES for (2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine is CCCCCCCCC[C@@H]1[C@@H]([N+](=O)[O-])CCN1Cc1ccccc1.
What is the InChIKey of (2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine?
The InChIKey is DIPZEOAUCYOOQQ-UXHICEINSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-2-3-4-5-6-7-11-14-19-20(22(23)24)15-16-21(19)17-18-12-9-8-10-13-18/h8-10,12-13,19-20H,2-7,11,14-17H2,1H3/t19-,20+/m1/s1.
What are the key properties of (2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine?
(2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine has a molecular weight of 332.49 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine is sourced from PubChem (CID 102356628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).