tert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate

C21H31N3O5S — CID 168716791

IUPACtert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CC(S(N)(=O)=O)CC2=O)(c2ccccc2)CC1
InChIInChI=1S/C21H31N3O5S/c1-20(2,3)29-19(26)23-11-9-21(10-12-23,16-7-5-4-6-8-16)15-24-14-17(13-18(24)25)30(22,27)28/h4-8,17H,9-15H2,1-3H3,(H2,22,27,28)
InChIKeyHCVSMBGDZSVMIU-UHFFFAOYSA-N
MW437.56 g/mol
LogP1.84
Rot. Bonds4

About tert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate

tert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 168716791) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is tert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate
PubChem CID168716791
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Nametert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CC(S(N)(=O)=O)CC2=O)(c2ccccc2)CC1
InChIInChI=1S/C21H31N3O5S/c1-20(2,3)29-19(26)23-11-9-21(10-12-23,16-7-5-4-6-8-16)15-24-14-17(13-18(24)25)30(22,27)28/h4-8,17H,9-15H2,1-3H3,(H2,22,27,28)
InChIKeyHCVSMBGDZSVMIU-UHFFFAOYSA-N
XLogP1.84
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-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 4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate
CID 168707955
tert-butyl 4-(2-amino-2-oxoethyl)-4-phenylpiperidine-1-carboxylate;toluene
CID 143255426
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
CID 18464415
tert-butyl 4-hydroxy-4-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate
CID 168701776
tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride
CID 138039778
tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 168687195
tert-butyl 4-(1-amino-2-oxopropyl)-4-phenylpiperidine-1-carboxylate
CID 66863325
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate (CID 168716791) is tert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CC(S(N)(=O)=O)CC2=O)(c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is HCVSMBGDZSVMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-20(2,3)29-19(26)23-11-9-21(10-12-23,16-7-5-4-6-8-16)15-24-14-17(13-18(24)25)30(22,27)28/h4-8,17H,9-15H2,1-3H3,(H2,22,27,28).
What are the key properties of tert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 437.56 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 168716791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).