(3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine

C15H19N5O2 — CID 120760521

IUPAC(3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCn1cnc([N+](=O)[O-])c1CN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C15H19N5O2/c1-18-10-17-15(20(21)22)14(18)9-19-7-12(13(16)8-19)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,16H2,1H3/t12-,13+/m0/s1
InChIKeyAXIVKWMYOARBDN-QWHCGFSZSA-N
MW301.35 g/mol
LogP1.25
Rot. Bonds4

About (3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120760521) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is (3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120760521
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name(3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCn1cnc([N+](=O)[O-])c1CN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C15H19N5O2/c1-18-10-17-15(20(21)22)14(18)9-19-7-12(13(16)8-19)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,16H2,1H3/t12-,13+/m0/s1
InChIKeyAXIVKWMYOARBDN-QWHCGFSZSA-N
XLogP1.25
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846799
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506
(3S,4R)-1-[(1-methylbenzimidazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770285
(3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760519
(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-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770405
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride
CID 120761626
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine
CID 122424567
(3S,4R)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-amine
CID 120761845
(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine
CID 89188602
(3S,4R)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770086

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine (CID 120760521) is (3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine is Cn1cnc([N+](=O)[O-])c1CN1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of (3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is AXIVKWMYOARBDN-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-18-10-17-15(20(21)22)14(18)9-19-7-12(13(16)8-19)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,16H2,1H3/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 301.35 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120760521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).