4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid

C14H18N2O6S — CID 70953763

IUPAC4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid
SMILESCOC(=O)Nc1ccc(S(=O)O)c([C@H]2NCC[C@H]2C(=O)OC)c1
InChIInChI=1S/C14H18N2O6S/c1-21-13(17)9-5-6-15-12(9)10-7-8(16-14(18)22-2)3-4-11(10)23(19)20/h3-4,7,9,12,15H,5-6H2,1-2H3,(H,16,18)(H,19,20)/t9-,12+/m1/s1
InChIKeyKUDDTKYBOHHKMO-SKDRFNHKSA-N
MW342.37 g/mol
LogP1.27
Rot. Bonds4

About 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid

4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid (PubChem CID 70953763) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid.

Molecular Properties

Compound Name4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid
PubChem CID70953763
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid
SMILESCOC(=O)Nc1ccc(S(=O)O)c([C@H]2NCC[C@H]2C(=O)OC)c1
InChIInChI=1S/C14H18N2O6S/c1-21-13(17)9-5-6-15-12(9)10-7-8(16-14(18)22-2)3-4-11(10)23(19)20/h3-4,7,9,12,15H,5-6H2,1-2H3,(H,16,18)(H,19,20)/t9-,12+/m1/s1
InChIKeyKUDDTKYBOHHKMO-SKDRFNHKSA-N
XLogP1.27
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinate
CID 70953762
2-[(2S)-1-chloropyrrolidin-2-yl]-4-(methoxycarbonylamino)benzenesulfinic acid
CID 89132227
methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate
CID 51616375
methyl 2-phenylpyrrolidine-3-carboxylate
CID 12955149
methyl (2S,3R)-2-(2-propan-2-ylsulfanylphenyl)pyrrolidine-3-carboxylate
CID 91349556
methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate
CID 11207186
methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate
CID 51432981
methyl (3S)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate
CID 17389578
methyl N-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]carbamate
CID 106739126
methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate
CID 11482085
methyl N-(4-cyclopropylsulfonyl-3-pyrrolidin-2-ylphenyl)carbamate
CID 72539502
4-amino-2-(1-chloro-3-methoxycarbonylpyrrolidin-2-yl)benzenesulfinic acid
CID 89132200

Frequently Asked Questions

What is the IUPAC name of 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid?
The IUPAC name of 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid (CID 70953763) is 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid.
What is the SMILES notation for 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid?
The canonical SMILES for 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid is COC(=O)Nc1ccc(S(=O)O)c([C@H]2NCC[C@H]2C(=O)OC)c1.
What is the InChIKey of 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid?
The InChIKey is KUDDTKYBOHHKMO-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-21-13(17)9-5-6-15-12(9)10-7-8(16-14(18)22-2)3-4-11(10)23(19)20/h3-4,7,9,12,15H,5-6H2,1-2H3,(H,16,18)(H,19,20)/t9-,12+/m1/s1.
What are the key properties of 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid?
4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid has a molecular weight of 342.37 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxycarbonylamino)-2-[(2S,3R)-3-methoxycarbonylpyrrolidin-2-yl]benzenesulfinic acid is sourced from PubChem (CID 70953763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).