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

C16H28N4O5S — CID 90450852

IUPACtert-butyl N-[(3S,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfinylpyrrolidin-3-yl]carbamate
SMILESCOC(OC)[C@@H]1CN(S(=O)c2cn(C)cn2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O5S/c1-16(2,3)25-15(21)18-12-8-20(7-11(12)14(23-5)24-6)26(22)13-9-19(4)10-17-13/h9-12,14H,7-8H2,1-6H3,(H,18,21)/t11-,12-,26?/m1/s1
InChIKeyTXIDURDVMGXHFA-RRUHVXSYSA-N
MW388.49 g/mol
LogP0.89
Rot. Bonds6

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

tert-butyl N-[(3S,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfinylpyrrolidin-3-yl]carbamate (PubChem CID 90450852) has the molecular formula C16H28N4O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfinylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfinylpyrrolidin-3-yl]carbamate
PubChem CID90450852
Molecular FormulaC16H28N4O5S
Molecular Weight388.49 g/mol
Exact Mass388.18
IUPAC Nametert-butyl N-[(3S,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfinylpyrrolidin-3-yl]carbamate
SMILESCOC(OC)[C@@H]1CN(S(=O)c2cn(C)cn2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O5S/c1-16(2,3)25-15(21)18-12-8-20(7-11(12)14(23-5)24-6)26(22)13-9-19(4)10-17-13/h9-12,14H,7-8H2,1-6H3,(H,18,21)/t11-,12-,26?/m1/s1
InChIKeyTXIDURDVMGXHFA-RRUHVXSYSA-N
XLogP0.89
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfinylpyrrolidin-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,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 140653777
tert-butyl N-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]carbamate
CID 167292263
tert-butyl N-(4-hydroxy-1-methylpyrrolidin-3-yl)carbamate
CID 122463347
tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 140653745
tert-butyl N-[(3R,4R)-3-hydroxy-1-(2-methyl-1-phenylpropyl)piperidin-4-yl]carbamate
CID 67306918
tert-butyl N-[2-[3-[(4R)-1-ethyl-2-oxoimidazolidin-4-yl]-1-(1-methoxyethoxymethoxy)propyl]cyclohexyl]carbamate
CID 70043823
tert-butyl N-[1-(methylamino)-1-(1-methylimidazol-4-yl)pentan-2-yl]carbamate
CID 165340344
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate
CID 172626872
tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate
CID 175109136
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfinylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfinylpyrrolidin-3-yl]carbamate (CID 90450852) is tert-butyl N-[(3S,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfinylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfinylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfinylpyrrolidin-3-yl]carbamate is COC(OC)[C@@H]1CN(S(=O)c2cn(C)cn2)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfinylpyrrolidin-3-yl]carbamate?
The InChIKey is TXIDURDVMGXHFA-RRUHVXSYSA-N. The full InChI is InChI=1S/C16H28N4O5S/c1-16(2,3)25-15(21)18-12-8-20(7-11(12)14(23-5)24-6)26(22)13-9-19(4)10-17-13/h9-12,14H,7-8H2,1-6H3,(H,18,21)/t11-,12-,26?/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfinylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfinylpyrrolidin-3-yl]carbamate has a molecular weight of 388.49 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfinylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 90450852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).