tert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate

C21H33ClN2O3S — CID 130439975

IUPACtert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCN(S(=O)C(C)(C)C)C1(Cc2ccc(Cl)cc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H33ClN2O3S/c1-19(2,3)27-18(25)24-13-12-21(15-24,23(7)28(26)20(4,5)6)14-16-8-10-17(22)11-9-16/h8-11H,12-15H2,1-7H3
InChIKeyLZCVCVAHVHOMFG-UHFFFAOYSA-N
MW429.03 g/mol
LogP4.66
Rot. Bonds4

About tert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 130439975) has the molecular formula C21H33ClN2O3S and a molecular weight of 429.03 g/mol. Its IUPAC name is tert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID130439975
Molecular FormulaC21H33ClN2O3S
Molecular Weight429.03 g/mol
Exact Mass428.19
IUPAC Nametert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCN(S(=O)C(C)(C)C)C1(Cc2ccc(Cl)cc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H33ClN2O3S/c1-19(2,3)27-18(25)24-13-12-21(15-24,23(7)28(26)20(4,5)6)14-16-8-10-17(22)11-9-16/h8-11H,12-15H2,1-7H3
InChIKeyLZCVCVAHVHOMFG-UHFFFAOYSA-N
XLogP4.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.03
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-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)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 146631053
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87551044
3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 162691225
tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256002
tert-butyl (3R)-3-[(4-chlorophenyl)methyl]-3-[[2-[[hydroxy(prop-2-enoxy)methyl]amino]-3-methoxypropanoyl]-methylamino]piperidine-1-carboxylate
CID 146630282
tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate
CID 161437223
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549
tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 71757706
4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride
CID 159190787
tert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 158561994

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate (CID 130439975) is tert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate is CN(S(=O)C(C)(C)C)C1(Cc2ccc(Cl)cc2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is LZCVCVAHVHOMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN2O3S/c1-19(2,3)27-18(25)24-13-12-21(15-24,23(7)28(26)20(4,5)6)14-16-8-10-17(22)11-9-16/h8-11H,12-15H2,1-7H3.
What are the key properties of tert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 429.03 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130439975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).