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

C18H21N3O3 — CID 120761307

IUPAC(3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H21N3O3/c1-24-18-8-7-15(21(22)23)9-14(18)10-20-11-16(17(19)12-20)13-5-3-2-4-6-13/h2-9,16-17H,10-12,19H2,1H3/t16-,17+/m0/s1
InChIKeyOZOBQZSKYHGXSR-DLBZAZTESA-N
MW327.38 g/mol
LogP2.53
Rot. Bonds5

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

(3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120761307) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120761307
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H21N3O3/c1-24-18-8-7-15(21(22)23)9-14(18)10-20-11-16(17(19)12-20)13-5-3-2-4-6-13/h2-9,16-17H,10-12,19H2,1H3/t16-,17+/m0/s1
InChIKeyOZOBQZSKYHGXSR-DLBZAZTESA-N
XLogP2.53
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760519
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
[(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120759953
(3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120769852
(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770144
(3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760275
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904561
(3S,4R)-1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770236
(3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760836
3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 120769853
(3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954180
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 120743709

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine (CID 120761307) is (3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine is COc1ccc([N+](=O)[O-])cc1CN1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of (3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is OZOBQZSKYHGXSR-DLBZAZTESA-N. The full InChI is InChI=1S/C18H21N3O3/c1-24-18-8-7-15(21(22)23)9-14(18)10-20-11-16(17(19)12-20)13-5-3-2-4-6-13/h2-9,16-17H,10-12,19H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 327.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120761307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).