ethyl (3R)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate

C20H27N3O4S — CID 25291743

IUPACethyl (3R)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1
InChIInChI=1S/C20H27N3O4S/c1-4-27-19(24)20(13-17-9-6-5-7-10-17)11-8-12-23(14-20)28(25,26)18-15(2)21-22-16(18)3/h5-7,9-10H,4,8,11-14H2,1-3H3,(H,21,22)/t20-/m1/s1
InChIKeyYYXNKGRXCBHNMU-HXUWFJFHSA-N
MW405.52 g/mol
LogP2.60
Rot. Bonds6

About ethyl (3R)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate

ethyl (3R)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate (PubChem CID 25291743) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl (3R)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate
PubChem CID25291743
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Nameethyl (3R)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1
InChIInChI=1S/C20H27N3O4S/c1-4-27-19(24)20(13-17-9-6-5-7-10-17)11-8-12-23(14-20)28(25,26)18-15(2)21-22-16(18)3/h5-7,9-10H,4,8,11-14H2,1-3H3,(H,21,22)/t20-/m1/s1
InChIKeyYYXNKGRXCBHNMU-HXUWFJFHSA-N
XLogP2.60
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate (CID 25291743) is ethyl (3R)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1.
What is the InChIKey of ethyl (3R)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The InChIKey is YYXNKGRXCBHNMU-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-4-27-19(24)20(13-17-9-6-5-7-10-17)11-8-12-23(14-20)28(25,26)18-15(2)21-22-16(18)3/h5-7,9-10H,4,8,11-14H2,1-3H3,(H,21,22)/t20-/m1/s1.
What are the key properties of ethyl (3R)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate?
ethyl (3R)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 25291743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).