tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

C27H38N2O9S3 — CID 10794071

IUPACtert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N(CCCS(C)(=O)=O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H38N2O9S3/c1-20-8-12-22(13-9-20)40(33,34)29(16-7-17-39(6,31)32)24-18-28(26(30)37-27(3,4)5)19-25(24)38-41(35,36)23-14-10-21(2)11-15-23/h8-15,24-25H,7,16-19H2,1-6H3/t24-,25-/m0/s1
InChIKeyXHQLWJMITVLOPN-DQEYMECFSA-N
MW630.81 g/mol
LogP3.12
Rot. Bonds10

About tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (PubChem CID 10794071) has the molecular formula C27H38N2O9S3 and a molecular weight of 630.81 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
PubChem CID10794071
Molecular FormulaC27H38N2O9S3
Molecular Weight630.81 g/mol
Exact Mass630.17
IUPAC Nametert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N(CCCS(C)(=O)=O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H38N2O9S3/c1-20-8-12-22(13-9-20)40(33,34)29(16-7-17-39(6,31)32)24-18-28(26(30)37-27(3,4)5)19-25(24)38-41(35,36)23-14-10-21(2)11-15-23/h8-15,24-25H,7,16-19H2,1-6H3/t24-,25-/m0/s1
InChIKeyXHQLWJMITVLOPN-DQEYMECFSA-N
XLogP3.12
TPSA144.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.81
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate 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

tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 10604682
tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 171593133
tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 118041838
tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl (4S)-3-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 89063589
tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate
CID 24828285
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
CID 129258854
tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate
CID 91538126
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (CID 10794071) is tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N(CCCS(C)(=O)=O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is XHQLWJMITVLOPN-DQEYMECFSA-N. The full InChI is InChI=1S/C27H38N2O9S3/c1-20-8-12-22(13-9-20)40(33,34)29(16-7-17-39(6,31)32)24-18-28(26(30)37-27(3,4)5)19-25(24)38-41(35,36)23-14-10-21(2)11-15-23/h8-15,24-25H,7,16-19H2,1-6H3/t24-,25-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 630.81 g/mol, XLogP of 3.12, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 10794071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).