1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride

C19H21ClN2O2 — CID 120746934

IUPAC1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C19H20N2O2.ClH/c1-13(22)14-7-9-16(10-8-14)19(23)21-11-17(18(20)12-21)15-5-3-2-4-6-15;/h2-10,17-18H,11-12,20H2,1H3;1H/t17-,18+;/m0./s1
InChIKeyDVWZGTPWPZIPLQ-CJRXIRLBSA-N
MW344.84 g/mol
LogP2.88
Rot. Bonds3

About 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride

1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride (PubChem CID 120746934) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
PubChem CID120746934
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C19H20N2O2.ClH/c1-13(22)14-7-9-16(10-8-14)19(23)21-11-17(18(20)12-21)15-5-3-2-4-6-15;/h2-10,17-18H,11-12,20H2,1H3;1H/t17-,18+;/m0./s1
InChIKeyDVWZGTPWPZIPLQ-CJRXIRLBSA-N
XLogP2.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 120748120
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride
CID 120748231
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride
CID 120746328
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 120749323
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride
CID 120746078
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]imidazolidin-2-one
CID 120748028
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 120746295
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;hydrochloride
CID 120749859

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride (CID 120746934) is 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride is CC(=O)c1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl.
What is the InChIKey of 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride?
The InChIKey is DVWZGTPWPZIPLQ-CJRXIRLBSA-N. The full InChI is InChI=1S/C19H20N2O2.ClH/c1-13(22)14-7-9-16(10-8-14)19(23)21-11-17(18(20)12-21)15-5-3-2-4-6-15;/h2-10,17-18H,11-12,20H2,1H3;1H/t17-,18+;/m0./s1.
What are the key properties of 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride?
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride has a molecular weight of 344.84 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 120746934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).