ethyl (3R)-1-ethylsulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

C18H27NO4S — CID 25325283

IUPACethyl (3R)-1-ethylsulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(S(=O)(=O)CC)C1
InChIInChI=1S/C18H27NO4S/c1-4-23-17(20)18(13-16-10-7-6-9-15(16)3)11-8-12-19(14-18)24(21,22)5-2/h6-7,9-10H,4-5,8,11-14H2,1-3H3/t18-/m1/s1
InChIKeyQDGQQVKEGSTPRU-GOSISDBHSA-N
MW353.48 g/mol
LogP2.53
Rot. Bonds6

About ethyl (3R)-1-ethylsulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

ethyl (3R)-1-ethylsulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 25325283) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is ethyl (3R)-1-ethylsulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-ethylsulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
PubChem CID25325283
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Nameethyl (3R)-1-ethylsulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(S(=O)(=O)CC)C1
InChIInChI=1S/C18H27NO4S/c1-4-23-17(20)18(13-16-10-7-6-9-15(16)3)11-8-12-19(14-18)24(21,22)5-2/h6-7,9-10H,4-5,8,11-14H2,1-3H3/t18-/m1/s1
InChIKeyQDGQQVKEGSTPRU-GOSISDBHSA-N
XLogP2.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3R)-1-ethylsulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-ethylsulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-ethylsulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (CID 25325283) is ethyl (3R)-1-ethylsulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-ethylsulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-ethylsulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(S(=O)(=O)CC)C1.
What is the InChIKey of ethyl (3R)-1-ethylsulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is QDGQQVKEGSTPRU-GOSISDBHSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-4-23-17(20)18(13-16-10-7-6-9-15(16)3)11-8-12-19(14-18)24(21,22)5-2/h6-7,9-10H,4-5,8,11-14H2,1-3H3/t18-/m1/s1.
What are the key properties of ethyl (3R)-1-ethylsulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
ethyl (3R)-1-ethylsulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 353.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-ethylsulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 25325283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).