ethyl 4-[(3R)-3-[(4-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate

C21H31N3O3 — CID 46872060

IUPACethyl 4-[(3R)-3-[(4-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(C)cc3)C2)CC1
InChIInChI=1S/C21H31N3O3/c1-3-27-21(26)23-13-10-19(11-14-23)24-12-4-5-18(15-24)22-20(25)17-8-6-16(2)7-9-17/h6-9,18-19H,3-5,10-15H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyJKJPQSZAVSDSPV-GOSISDBHSA-N
MW373.50 g/mol
LogP2.81
Rot. Bonds4

About ethyl 4-[(3R)-3-[(4-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-[(3R)-3-[(4-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 46872060) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-[(4-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-3-[(4-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID46872060
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nameethyl 4-[(3R)-3-[(4-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(C)cc3)C2)CC1
InChIInChI=1S/C21H31N3O3/c1-3-27-21(26)23-13-10-19(11-14-23)24-12-4-5-18(15-24)22-20(25)17-8-6-16(2)7-9-17/h6-9,18-19H,3-5,10-15H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyJKJPQSZAVSDSPV-GOSISDBHSA-N
XLogP2.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-3-[(4-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3R)-3-[(4-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate (CID 46872060) is ethyl 4-[(3R)-3-[(4-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-3-[(4-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-3-[(4-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(C)cc3)C2)CC1.
What is the InChIKey of ethyl 4-[(3R)-3-[(4-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is JKJPQSZAVSDSPV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-3-27-21(26)23-13-10-19(11-14-23)24-12-4-5-18(15-24)22-20(25)17-8-6-16(2)7-9-17/h6-9,18-19H,3-5,10-15H2,1-2H3,(H,22,25)/t18-/m1/s1.
What are the key properties of ethyl 4-[(3R)-3-[(4-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[(3R)-3-[(4-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-3-[(4-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46872060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).