(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid

C20H30N2O5S — CID 146472089

IUPAC(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)O)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C20H30N2O5S/c1-28(25,26)21-18-8-5-13-22(20(23)24)19(18)14-27-17-11-9-16(10-12-17)15-6-3-2-4-7-15/h2-4,6-7,16-19,21H,5,8-14H2,1H3,(H,23,24)/t16?,17?,18-,19-/m0/s1
InChIKeyBUMSELDKDYCHMA-BTRQGYIVSA-N
MW410.54 g/mol
LogP2.79
Rot. Bonds6

About (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid

(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid (PubChem CID 146472089) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
PubChem CID146472089
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)O)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C20H30N2O5S/c1-28(25,26)21-18-8-5-13-22(20(23)24)19(18)14-27-17-11-9-16(10-12-17)15-6-3-2-4-7-15/h2-4,6-7,16-19,21H,5,8-14H2,1H3,(H,23,24)/t16?,17?,18-,19-/m0/s1
InChIKeyBUMSELDKDYCHMA-BTRQGYIVSA-N
XLogP2.79
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 172784142
methyl (2S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 175456724
N-[(2R,3S)-1-(2-hydroxypropanoyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472024
N-[(2S,3R)-1-(oxetane-3-carbonyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472007
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide
CID 130310216
N-[(2S,3R)-1-acetyl-2-[(3-phenylcyclobutyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 137440626
(2R)-1-acetyl-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine
CID 130336178
(2R,3S)-N-cyclopropyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxamide
CID 154681390
N-[(2R,3S)-1-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 154681368
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 146620233
N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310251
N-[(2R,3S)-1-acetyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310293

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid (CID 146472089) is (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid is CS(=O)(=O)N[C@H]1CCCN(C(=O)O)[C@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid?
The InChIKey is BUMSELDKDYCHMA-BTRQGYIVSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-28(25,26)21-18-8-5-13-22(20(23)24)19(18)14-27-17-11-9-16(10-12-17)15-6-3-2-4-7-15/h2-4,6-7,16-19,21H,5,8-14H2,1H3,(H,23,24)/t16?,17?,18-,19-/m0/s1.
What are the key properties of (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid?
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid has a molecular weight of 410.54 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 146472089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).