(3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine

C17H18ClN3O2 — CID 120760519

IUPAC(3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2cc([N+](=O)[O-])ccc2Cl)C[C@H]1c1ccccc1
InChIInChI=1S/C17H18ClN3O2/c18-16-7-6-14(21(22)23)8-13(16)9-20-10-15(17(19)11-20)12-4-2-1-3-5-12/h1-8,15,17H,9-11,19H2/t15-,17+/m0/s1
InChIKeyNUEKZPQCGXQROZ-DOTOQJQBSA-N
MW331.80 g/mol
LogP3.17
Rot. Bonds4

About (3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120760519) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is (3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120760519
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name(3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2cc([N+](=O)[O-])ccc2Cl)C[C@H]1c1ccccc1
InChIInChI=1S/C17H18ClN3O2/c18-16-7-6-14(21(22)23)8-13(16)9-20-10-15(17(19)11-20)12-4-2-1-3-5-12/h1-8,15,17H,9-11,19H2/t15-,17+/m0/s1
InChIKeyNUEKZPQCGXQROZ-DOTOQJQBSA-N
XLogP3.17
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.17
H-Bond Donors ≤ 51
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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Related Compounds

(3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120761307
(3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760836
(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770008
1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121261
[(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120759953
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride
CID 120761626
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 120762100
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 120747117
(3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760521
1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine
CID 171365172
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine (CID 120760519) is (3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine is N[C@@H]1CN(Cc2cc([N+](=O)[O-])ccc2Cl)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is NUEKZPQCGXQROZ-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-16-7-6-14(21(22)23)8-13(16)9-20-10-15(17(19)11-20)12-4-2-1-3-5-12/h1-8,15,17H,9-11,19H2/t15-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 331.80 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120760519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).