(3R,4S)-4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-propan-2-ylpiperidine-1-carboxamide

C17H30N4O2 — CID 11912554

IUPAC(3R,4S)-4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-propan-2-ylpiperidine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)NC(C)C)CC[C@H]1CC(=O)N(C)CCC#N
InChIInChI=1S/C17H30N4O2/c1-5-14-12-21(17(23)19-13(2)3)10-7-15(14)11-16(22)20(4)9-6-8-18/h13-15H,5-7,9-12H2,1-4H3,(H,19,23)/t14-,15-/m0/s1
InChIKeyKGMLWXQAFZWDKB-GJZGRUSLSA-N
MW322.45 g/mol
LogP2.21
Rot. Bonds6

About (3R,4S)-4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-propan-2-ylpiperidine-1-carboxamide

(3R,4S)-4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 11912554) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (3R,4S)-4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-propan-2-ylpiperidine-1-carboxamide
PubChem CID11912554
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name(3R,4S)-4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-propan-2-ylpiperidine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)NC(C)C)CC[C@H]1CC(=O)N(C)CCC#N
InChIInChI=1S/C17H30N4O2/c1-5-14-12-21(17(23)19-13(2)3)10-7-15(14)11-16(22)20(4)9-6-8-18/h13-15H,5-7,9-12H2,1-4H3,(H,19,23)/t14-,15-/m0/s1
InChIKeyKGMLWXQAFZWDKB-GJZGRUSLSA-N
XLogP2.21
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-propan-2-ylpiperidine-1-carboxamide?
The IUPAC name of (3R,4S)-4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-propan-2-ylpiperidine-1-carboxamide (CID 11912554) is (3R,4S)-4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-propan-2-ylpiperidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-propan-2-ylpiperidine-1-carboxamide?
The canonical SMILES for (3R,4S)-4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-propan-2-ylpiperidine-1-carboxamide is CC[C@H]1CN(C(=O)NC(C)C)CC[C@H]1CC(=O)N(C)CCC#N.
What is the InChIKey of (3R,4S)-4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-propan-2-ylpiperidine-1-carboxamide?
The InChIKey is KGMLWXQAFZWDKB-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-5-14-12-21(17(23)19-13(2)3)10-7-15(14)11-16(22)20(4)9-6-8-18/h13-15H,5-7,9-12H2,1-4H3,(H,19,23)/t14-,15-/m0/s1.
What are the key properties of (3R,4S)-4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-propan-2-ylpiperidine-1-carboxamide?
(3R,4S)-4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 322.45 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-ethyl-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 11912554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).