tert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate

C16H28N4O6S — CID 140653777

IUPACtert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCOC(OC)[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O6S/c1-16(2,3)26-15(21)18-12-8-20(7-11(12)14(24-5)25-6)27(22,23)13-9-19(4)10-17-13/h9-12,14H,7-8H2,1-6H3,(H,18,21)/t11-,12+/m1/s1
InChIKeyCWWSLCCDIKIZRL-NEPJUHHUSA-N
MW404.49 g/mol
LogP0.55
Rot. Bonds6

About tert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate (PubChem CID 140653777) has the molecular formula C16H28N4O6S and a molecular weight of 404.49 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
PubChem CID140653777
Molecular FormulaC16H28N4O6S
Molecular Weight404.49 g/mol
Exact Mass404.17
IUPAC Nametert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCOC(OC)[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O6S/c1-16(2,3)26-15(21)18-12-8-20(7-11(12)14(24-5)25-6)27(22,23)13-9-19(4)10-17-13/h9-12,14H,7-8H2,1-6H3,(H,18,21)/t11-,12+/m1/s1
InChIKeyCWWSLCCDIKIZRL-NEPJUHHUSA-N
XLogP0.55
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate 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 N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 140653745
tert-butyl N-[(3S,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfinylpyrrolidin-3-yl]carbamate
CID 90450852
methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate
CID 166939431
[(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 90405790
[(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 90404546
N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90406554
N-[4-hydroxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 90405513
4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide
CID 90404394
4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-1-methylimidazole
CID 121164701
2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 71861370
tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate
CID 80999314
tert-butyl N-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]carbamate
CID 167292263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate (CID 140653777) is tert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate is COC(OC)[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate?
The InChIKey is CWWSLCCDIKIZRL-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H28N4O6S/c1-16(2,3)26-15(21)18-12-8-20(7-11(12)14(24-5)25-6)27(22,23)13-9-19(4)10-17-13/h9-12,14H,7-8H2,1-6H3,(H,18,21)/t11-,12+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate has a molecular weight of 404.49 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 140653777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).