methyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate

C15H21IN2O4S — CID 137460970

IUPACmethyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(I)c1
InChIInChI=1S/C15H21IN2O4S/c1-22-15(19)18-8-4-7-13(17-23(2,20)21)14(18)10-11-5-3-6-12(16)9-11/h3,5-6,9,13-14,17H,4,7-8,10H2,1-2H3/t13-,14-/m0/s1
InChIKeyGQTCLAVZOCTIAJ-KBPBESRZSA-N
MW452.31 g/mol
LogP1.98
Rot. Bonds4

About methyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate

methyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate (PubChem CID 137460970) has the molecular formula C15H21IN2O4S and a molecular weight of 452.31 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
PubChem CID137460970
Molecular FormulaC15H21IN2O4S
Molecular Weight452.31 g/mol
Exact Mass452.03
IUPAC Namemethyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(I)c1
InChIInChI=1S/C15H21IN2O4S/c1-22-15(19)18-8-4-7-13(17-23(2,20)21)14(18)10-11-5-3-6-12(16)9-11/h3,5-6,9,13-14,17H,4,7-8,10H2,1-2H3/t13-,14-/m0/s1
InChIKeyGQTCLAVZOCTIAJ-KBPBESRZSA-N
XLogP1.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-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

methyl 2-[(3-fluorophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137469744
methyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
CID 137461118
methyl (2R,3R)-3-(methanesulfonamido)-2-[(3-pyridin-4-ylphenyl)methyl]piperidine-1-carboxylate
CID 137461805
methyl 3-(methanesulfonamido)-2-[[3-(2-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
CID 137462140
2-methoxyethyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137460911
phenyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461708
cyclopropyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461302
cyclopropylmethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461385
cyclohexyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137460644
2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461277
methyl 3-(dimethylsulfamoylamino)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137462046
2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137462199

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The IUPAC name of methyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate (CID 137460970) is methyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate is COC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(I)c1.
What is the InChIKey of methyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The InChIKey is GQTCLAVZOCTIAJ-KBPBESRZSA-N. The full InChI is InChI=1S/C15H21IN2O4S/c1-22-15(19)18-8-4-7-13(17-23(2,20)21)14(18)10-11-5-3-6-12(16)9-11/h3,5-6,9,13-14,17H,4,7-8,10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
methyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate has a molecular weight of 452.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate is sourced from PubChem (CID 137460970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).