tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate

C27H35N3O6S2 — CID 24828285

IUPACtert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate
SMILESC=CCN([C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N(CC=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H35N3O6S2/c1-6-18-29(37(32,33)22-14-10-8-11-15-22)24-20-28(26(31)36-27(3,4)5)21-25(24)30(19-7-2)38(34,35)23-16-12-9-13-17-23/h6-17,24-25H,1-2,18-21H2,3-5H3/t24-,25-/m0/s1
InChIKeyUVDSMPVUUOAWBW-DQEYMECFSA-N
MW561.73 g/mol
LogP3.73
Rot. Bonds10

About tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate (PubChem CID 24828285) has the molecular formula C27H35N3O6S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate
PubChem CID24828285
Molecular FormulaC27H35N3O6S2
Molecular Weight561.73 g/mol
Exact Mass561.20
IUPAC Nametert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate
SMILESC=CCN([C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N(CC=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H35N3O6S2/c1-6-18-29(37(32,33)22-14-10-8-11-15-22)24-20-28(26(31)36-27(3,4)5)21-25(24)30(19-7-2)38(34,35)23-16-12-9-13-17-23/h6-17,24-25H,1-2,18-21H2,3-5H3/t24-,25-/m0/s1
InChIKeyUVDSMPVUUOAWBW-DQEYMECFSA-N
XLogP3.73
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 24828966
tert-butyl (3S,4S)-3-[3-(benzenesulfonyl)propyl-(4-methylphenyl)sulfonylamino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 10604682
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
tert-butyl 3-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate
CID 10184810
tert-butyl 4-[4-[[benzenesulfonyl(cyclobutyl)amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate
CID 170905132
tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 10794071
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852
tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 166637107
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate
CID 90383971

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate (CID 24828285) is tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate is C=CCN([C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N(CC=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is UVDSMPVUUOAWBW-DQEYMECFSA-N. The full InChI is InChI=1S/C27H35N3O6S2/c1-6-18-29(37(32,33)22-14-10-8-11-15-22)24-20-28(26(31)36-27(3,4)5)21-25(24)30(19-7-2)38(34,35)23-16-12-9-13-17-23/h6-17,24-25H,1-2,18-21H2,3-5H3/t24-,25-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 561.73 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24828285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).