methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate

C18H20N2O4S — CID 120766596

IUPACmethyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C18H20N2O4S/c1-24-18(21)14-7-9-15(10-8-14)25(22,23)20-11-16(17(19)12-20)13-5-3-2-4-6-13/h2-10,16-17H,11-12,19H2,1H3/t16-,17+/m0/s1
InChIKeySECRDLOQIZMDDZ-DLBZAZTESA-N
MW360.44 g/mol
LogP1.59
Rot. Bonds4

About methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate

methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 120766596) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
PubChem CID120766596
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Namemethyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C18H20N2O4S/c1-24-18(21)14-7-9-15(10-8-14)25(22,23)20-11-16(17(19)12-20)13-5-3-2-4-6-13/h2-10,16-17H,11-12,19H2,1H3/t16-,17+/m0/s1
InChIKeySECRDLOQIZMDDZ-DLBZAZTESA-N
XLogP1.59
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.59
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-5-chlorobenzoate;hydrochloride
CID 120766960
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-methylbenzoate;hydrochloride
CID 120766842
(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406705
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate
CID 120766889
(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766929
(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766928
N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylphenyl]propanamide
CID 120766841
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 120767141
(3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767196
(3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767116

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate (CID 120766596) is methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is SECRDLOQIZMDDZ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-24-18(21)14-7-9-15(10-8-14)25(22,23)20-11-16(17(19)12-20)13-5-3-2-4-6-13/h2-10,16-17H,11-12,19H2,1H3/t16-,17+/m0/s1.
What are the key properties of methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate?
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 360.44 g/mol, XLogP of 1.59, 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]sulfonylbenzoate is sourced from PubChem (CID 120766596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).