3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride

C21H27ClN4O4 — CID 120758538

IUPAC3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCN1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C21H26N4O4.ClH/c1-29-20-8-7-17(25(27)28)11-19(20)23-21(26)9-10-24-13-16(12-22)18(14-24)15-5-3-2-4-6-15;/h2-8,11,16,18H,9-10,12-14,22H2,1H3,(H,23,26);1H/t16-,18+;/m1./s1
InChIKeyKYCTVOYVFXEVRJ-CLRXKPRGSA-N
MW434.92 g/mol
LogP3.03
Rot. Bonds8

About 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride

3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride (PubChem CID 120758538) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride
PubChem CID120758538
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Name3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCN1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C21H26N4O4.ClH/c1-29-20-8-7-17(25(27)28)11-19(20)23-21(26)9-10-24-13-16(12-22)18(14-24)15-5-3-2-4-6-15;/h2-8,11,16,18H,9-10,12-14,22H2,1H3,(H,23,26);1H/t16-,18+;/m1./s1
InChIKeyKYCTVOYVFXEVRJ-CLRXKPRGSA-N
XLogP3.03
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.03
H-Bond Donors ≤ 52
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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 120743709
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 120761345
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride
CID 120774538
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-nitrophenyl)propanamide;hydrochloride
CID 120761626
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 8816121
[(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120759953
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(3-fluoro-2-methylphenyl)propanamide
CID 120759781
7-amino-N-(2-methoxy-5-nitrophenyl)heptanamide
CID 43426912
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium
CID 2168234
3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4285905
N-(2-methoxy-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide;2,2,2-trifluoroacetic acid
CID 90483964

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride?
The IUPAC name of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride (CID 120758538) is 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride.
What is the SMILES notation for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride?
The canonical SMILES for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride is COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride?
The InChIKey is KYCTVOYVFXEVRJ-CLRXKPRGSA-N. The full InChI is InChI=1S/C21H26N4O4.ClH/c1-29-20-8-7-17(25(27)28)11-19(20)23-21(26)9-10-24-13-16(12-22)18(14-24)15-5-3-2-4-6-15;/h2-8,11,16,18H,9-10,12-14,22H2,1H3,(H,23,26);1H/t16-,18+;/m1./s1.
What are the key properties of 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride?
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride has a molecular weight of 434.92 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride is sourced from PubChem (CID 120758538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).