2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate

C24H32N2O4S — CID 137461277

IUPAC2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC[C@@H](NS(C)(=O)=O)[C@H]1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H32N2O4S/c1-18(2)17-30-24(27)26-14-8-13-22(25-31(3,28)29)23(26)16-19-9-7-12-21(15-19)20-10-5-4-6-11-20/h4-7,9-12,15,18,22-23,25H,8,13-14,16-17H2,1-3H3/t22-,23-/m1/s1
InChIKeyDCACWQNJAUWEHB-DHIUTWEWSA-N
MW444.60 g/mol
LogP4.07
Rot. Bonds7

About 2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate

2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate (PubChem CID 137461277) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
PubChem CID137461277
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC[C@@H](NS(C)(=O)=O)[C@H]1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H32N2O4S/c1-18(2)17-30-24(27)26-14-8-13-22(25-31(3,28)29)23(26)16-19-9-7-12-21(15-19)20-10-5-4-6-11-20/h4-7,9-12,15,18,22-23,25H,8,13-14,16-17H2,1-3H3/t22-,23-/m1/s1
InChIKeyDCACWQNJAUWEHB-DHIUTWEWSA-N
XLogP4.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137462199
2-methoxyethyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137460911
cyclopropylmethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461385
2,2,2-trifluoroethyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461560
phenyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461708
cyclopropyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461302
cyclohexyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137460644
3-(methanesulfonamido)-N,N-dimethyl-2-[(3-phenylphenyl)methyl]piperidine-1-carboxamide
CID 137461539
oxolan-2-ylmethyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461161
N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 137462211
N-[1-butanoyl-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 147041468
(1-methylcyclopropyl)methyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461947

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate (CID 137461277) is 2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC[C@@H](NS(C)(=O)=O)[C@H]1Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of 2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is DCACWQNJAUWEHB-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-18(2)17-30-24(27)26-14-8-13-22(25-31(3,28)29)23(26)16-19-9-7-12-21(15-19)20-10-5-4-6-11-20/h4-7,9-12,15,18,22-23,25H,8,13-14,16-17H2,1-3H3/t22-,23-/m1/s1.
What are the key properties of 2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate?
2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 444.60 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 137461277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).