methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride

C19H23ClN2O4S — CID 120766842

IUPACmethyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c(C)c1.Cl
InChIInChI=1S/C19H22N2O4S.ClH/c1-13-10-15(19(22)25-2)8-9-18(13)26(23,24)21-11-16(17(20)12-21)14-6-4-3-5-7-14;/h3-10,16-17H,11-12,20H2,1-2H3;1H/t16-,17+;/m0./s1
InChIKeyVASCFHFHFTYBDQ-MCJVGQIASA-N
MW410.92 g/mol
LogP2.32
Rot. Bonds4

About methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride

methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride (PubChem CID 120766842) has the molecular formula C19H23ClN2O4S and a molecular weight of 410.92 g/mol. Its IUPAC name is methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
PubChem CID120766842
Molecular FormulaC19H23ClN2O4S
Molecular Weight410.92 g/mol
Exact Mass410.11
IUPAC Namemethyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c(C)c1.Cl
InChIInChI=1S/C19H22N2O4S.ClH/c1-13-10-15(19(22)25-2)8-9-18(13)26(23,24)21-11-16(17(20)12-21)14-6-4-3-5-7-14;/h3-10,16-17H,11-12,20H2,1-2H3;1H/t16-,17+;/m0./s1
InChIKeyVASCFHFHFTYBDQ-MCJVGQIASA-N
XLogP2.32
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate
CID 120767147
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate
CID 120766889
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
CID 120766596
(3S,4R)-1-(4-bromo-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766932
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride
CID 120766960
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 120767141
(3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104073
(3S,4R)-1-(4-methoxy-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766926
methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 103576268
(3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767198
(3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767178
methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
CID 119963969

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride?
The IUPAC name of methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride (CID 120766842) is methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride?
The canonical SMILES for methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride is COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c(C)c1.Cl.
What is the InChIKey of methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride?
The InChIKey is VASCFHFHFTYBDQ-MCJVGQIASA-N. The full InChI is InChI=1S/C19H22N2O4S.ClH/c1-13-10-15(19(22)25-2)8-9-18(13)26(23,24)21-11-16(17(20)12-21)14-6-4-3-5-7-14;/h3-10,16-17H,11-12,20H2,1-2H3;1H/t16-,17+;/m0./s1.
What are the key properties of methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride?
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride has a molecular weight of 410.92 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride is sourced from PubChem (CID 120766842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).