(3S)-N-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide

C17H27N5O2 — CID 96538404

IUPAC(3S)-N-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
SMILESCC(C)(C)N1C[C@H](NC(=O)N2CCC[C@H](c3ncc[nH]3)C2)CC1=O
InChIInChI=1S/C17H27N5O2/c1-17(2,3)22-11-13(9-14(22)23)20-16(24)21-8-4-5-12(10-21)15-18-6-7-19-15/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,18,19)(H,20,24)/t12-,13+/m0/s1
InChIKeyIZRDLJJIJIZUAO-QWHCGFSZSA-N
MW333.44 g/mol
LogP1.70
Rot. Bonds2

About (3S)-N-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide

(3S)-N-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide (PubChem CID 96538404) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (3S)-N-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
PubChem CID96538404
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name(3S)-N-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
SMILESCC(C)(C)N1C[C@H](NC(=O)N2CCC[C@H](c3ncc[nH]3)C2)CC1=O
InChIInChI=1S/C17H27N5O2/c1-17(2,3)22-11-13(9-14(22)23)20-16(24)21-8-4-5-12(10-21)15-18-6-7-19-15/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,18,19)(H,20,24)/t12-,13+/m0/s1
InChIKeyIZRDLJJIJIZUAO-QWHCGFSZSA-N
XLogP1.70
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide (CID 96538404) is (3S)-N-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide is CC(C)(C)N1C[C@H](NC(=O)N2CCC[C@H](c3ncc[nH]3)C2)CC1=O.
What is the InChIKey of (3S)-N-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide?
The InChIKey is IZRDLJJIJIZUAO-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-17(2,3)22-11-13(9-14(22)23)20-16(24)21-8-4-5-12(10-21)15-18-6-7-19-15/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,18,19)(H,20,24)/t12-,13+/m0/s1.
What are the key properties of (3S)-N-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide?
(3S)-N-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 96538404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).