propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate

C20H33N5O4S — CID 146294610

IUPACpropan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@@H](NS(C)(=O)=O)[C@H]1CC1CCCN(c2ncccn2)C1
InChIInChI=1S/C20H33N5O4S/c1-15(2)29-20(26)25-12-5-8-17(23-30(3,27)28)18(25)13-16-7-4-11-24(14-16)19-21-9-6-10-22-19/h6,9-10,15-18,23H,4-5,7-8,11-14H2,1-3H3/t16?,17-,18-/m1/s1
InChIKeyNYIBNPXKXSTOTI-UKKPGEIXSA-N
MW439.58 g/mol
LogP2.01
Rot. Bonds6

About propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate

propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate (PubChem CID 146294610) has the molecular formula C20H33N5O4S and a molecular weight of 439.58 g/mol. Its IUPAC name is propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate
PubChem CID146294610
Molecular FormulaC20H33N5O4S
Molecular Weight439.58 g/mol
Exact Mass439.23
IUPAC Namepropan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@@H](NS(C)(=O)=O)[C@H]1CC1CCCN(c2ncccn2)C1
InChIInChI=1S/C20H33N5O4S/c1-15(2)29-20(26)25-12-5-8-17(23-30(3,27)28)18(25)13-16-7-4-11-24(14-16)19-21-9-6-10-22-19/h6,9-10,15-18,23H,4-5,7-8,11-14H2,1-3H3/t16?,17-,18-/m1/s1
InChIKeyNYIBNPXKXSTOTI-UKKPGEIXSA-N
XLogP2.01
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate
CID 137469761
propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(6-propan-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 137461992
propan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137461196
propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-(naphthalen-2-ylmethyl)piperidine-1-carboxylate
CID 137461538
N-[1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472018
propan-2-yl (2R,3S)-3-amino-2-[[(3R,4R)-3-fluoro-1-pyrimidin-2-ylpiperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 166854150
methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 130310231
2-(1-pyrimidin-2-ylpiperidin-3-yl)acetic acid
CID 62690962
1-(1-pyrimidin-2-ylpiperidin-3-yl)ethanol
CID 133397978
2-[(1-pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]acetic acid
CID 43715625
methyl (2R,3R)-3-(methanesulfonamido)-2-[(3-pyridin-4-ylphenyl)methyl]piperidine-1-carboxylate
CID 137461805
N-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide
CID 151910912

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate (CID 146294610) is propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC[C@@H](NS(C)(=O)=O)[C@H]1CC1CCCN(c2ncccn2)C1.
What is the InChIKey of propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate?
The InChIKey is NYIBNPXKXSTOTI-UKKPGEIXSA-N. The full InChI is InChI=1S/C20H33N5O4S/c1-15(2)29-20(26)25-12-5-8-17(23-30(3,27)28)18(25)13-16-7-4-11-24(14-16)19-21-9-6-10-22-19/h6,9-10,15-18,23H,4-5,7-8,11-14H2,1-3H3/t16?,17-,18-/m1/s1.
What are the key properties of propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate?
propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate has a molecular weight of 439.58 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 146294610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).