(2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine

C14H18N2O2 — CID 155414561

IUPAC(2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine
SMILESO=[N+]([O-])[C@H]1CCN(Cc2ccccc2)[C@@H]1C1CC1
InChIInChI=1S/C14H18N2O2/c17-16(18)13-8-9-15(14(13)12-6-7-12)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2/t13-,14+/m0/s1
InChIKeyLZYJIKTYYLNUBD-UONOGXRCSA-N
MW246.31 g/mol
LogP2.32
Rot. Bonds4

About (2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine

(2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine (PubChem CID 155414561) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine.

Molecular Properties

Compound Name(2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine
PubChem CID155414561
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine
SMILESO=[N+]([O-])[C@H]1CCN(Cc2ccccc2)[C@@H]1C1CC1
InChIInChI=1S/C14H18N2O2/c17-16(18)13-8-9-15(14(13)12-6-7-12)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2/t13-,14+/m0/s1
InChIKeyLZYJIKTYYLNUBD-UONOGXRCSA-N
XLogP2.32
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(2R,3S)-1-benzyl-3-nitro-2-nonylpyrrolidine
CID 102356628
(3aR,6S,6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-amine
CID 162367950
(3aR,6aS)-1-benzyl-6-bromo-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 155905023
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873
1-benzyl-2-(nitromethyl)pyrrolidine
CID 25198322
(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
CID 54235385
1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine
CID 130137463
(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777252
(3S,4S)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777251
1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
CID 1039680
1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine
CID 134162689
(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
CID 66940986

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine?
The IUPAC name of (2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine (CID 155414561) is (2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine.
What is the SMILES notation for (2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine?
The canonical SMILES for (2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine is O=[N+]([O-])[C@H]1CCN(Cc2ccccc2)[C@@H]1C1CC1.
What is the InChIKey of (2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine?
The InChIKey is LZYJIKTYYLNUBD-UONOGXRCSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-16(18)13-8-9-15(14(13)12-6-7-12)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2/t13-,14+/m0/s1.
What are the key properties of (2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine?
(2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine has a molecular weight of 246.31 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-benzyl-2-cyclopropyl-3-nitropyrrolidine is sourced from PubChem (CID 155414561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).