ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

C21H30N2O5 — CID 42462822

IUPACethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)CNC(=O)N1CCC[C@@](Cc2ccccc2C)(C(=O)OCC)C1
InChIInChI=1S/C21H30N2O5/c1-4-27-18(24)14-22-20(26)23-12-8-11-21(15-23,19(25)28-5-2)13-17-10-7-6-9-16(17)3/h6-7,9-10H,4-5,8,11-15H2,1-3H3,(H,22,26)/t21-/m0/s1
InChIKeyKIYAWLCCESKSSA-NRFANRHFSA-N
MW390.48 g/mol
LogP2.46
Rot. Bonds7

About ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 42462822) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
PubChem CID42462822
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Nameethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)CNC(=O)N1CCC[C@@](Cc2ccccc2C)(C(=O)OCC)C1
InChIInChI=1S/C21H30N2O5/c1-4-27-18(24)14-22-20(26)23-12-8-11-21(15-23,19(25)28-5-2)13-17-10-7-6-9-16(17)3/h6-7,9-10H,4-5,8,11-15H2,1-3H3,(H,22,26)/t21-/m0/s1
InChIKeyKIYAWLCCESKSSA-NRFANRHFSA-N
XLogP2.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
CID 26321946
ethyl (3R)-1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42564543
ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 45172161
ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate
CID 26331861
ethyl (3R)-1-(3-ethyl-1-methylpyrazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42094209
ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate
CID 26401868
ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 45180150
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 42466063
ethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 74496693
ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 25365354
ethyl 3-benzyl-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 45249170

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (CID 42462822) is ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)CNC(=O)N1CCC[C@@](Cc2ccccc2C)(C(=O)OCC)C1.
What is the InChIKey of ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is KIYAWLCCESKSSA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-4-27-18(24)14-22-20(26)23-12-8-11-21(15-23,19(25)28-5-2)13-17-10-7-6-9-16(17)3/h6-7,9-10H,4-5,8,11-15H2,1-3H3,(H,22,26)/t21-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 42462822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).