(3S)-N-[3-(1H-imidazol-2-yl)propyl]-1,2,2-trimethyl-5-oxopyrrolidine-3-carboxamide

C14H22N4O2 — CID 124756904

IUPAC(3S)-N-[3-(1H-imidazol-2-yl)propyl]-1,2,2-trimethyl-5-oxopyrrolidine-3-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)NCCCc2ncc[nH]2)C1(C)C
InChIInChI=1S/C14H22N4O2/c1-14(2)10(9-12(19)18(14)3)13(20)17-6-4-5-11-15-7-8-16-11/h7-8,10H,4-6,9H2,1-3H3,(H,15,16)(H,17,20)/t10-/m1/s1
InChIKeyUXOHISHYOPYTDX-SNVBAGLBSA-N
MW278.36 g/mol
LogP0.72
Rot. Bonds5

About (3S)-N-[3-(1H-imidazol-2-yl)propyl]-1,2,2-trimethyl-5-oxopyrrolidine-3-carboxamide

(3S)-N-[3-(1H-imidazol-2-yl)propyl]-1,2,2-trimethyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 124756904) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (3S)-N-[3-(1H-imidazol-2-yl)propyl]-1,2,2-trimethyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(1H-imidazol-2-yl)propyl]-1,2,2-trimethyl-5-oxopyrrolidine-3-carboxamide
PubChem CID124756904
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name(3S)-N-[3-(1H-imidazol-2-yl)propyl]-1,2,2-trimethyl-5-oxopyrrolidine-3-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)NCCCc2ncc[nH]2)C1(C)C
InChIInChI=1S/C14H22N4O2/c1-14(2)10(9-12(19)18(14)3)13(20)17-6-4-5-11-15-7-8-16-11/h7-8,10H,4-6,9H2,1-3H3,(H,15,16)(H,17,20)/t10-/m1/s1
InChIKeyUXOHISHYOPYTDX-SNVBAGLBSA-N
XLogP0.72
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(1H-imidazol-2-yl)propyl]-1,2,2-trimethyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(1H-imidazol-2-yl)propyl]-1,2,2-trimethyl-5-oxopyrrolidine-3-carboxamide (CID 124756904) is (3S)-N-[3-(1H-imidazol-2-yl)propyl]-1,2,2-trimethyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(1H-imidazol-2-yl)propyl]-1,2,2-trimethyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(1H-imidazol-2-yl)propyl]-1,2,2-trimethyl-5-oxopyrrolidine-3-carboxamide is CN1C(=O)C[C@H](C(=O)NCCCc2ncc[nH]2)C1(C)C.
What is the InChIKey of (3S)-N-[3-(1H-imidazol-2-yl)propyl]-1,2,2-trimethyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UXOHISHYOPYTDX-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-14(2)10(9-12(19)18(14)3)13(20)17-6-4-5-11-15-7-8-16-11/h7-8,10H,4-6,9H2,1-3H3,(H,15,16)(H,17,20)/t10-/m1/s1.
What are the key properties of (3S)-N-[3-(1H-imidazol-2-yl)propyl]-1,2,2-trimethyl-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[3-(1H-imidazol-2-yl)propyl]-1,2,2-trimethyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 278.36 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(1H-imidazol-2-yl)propyl]-1,2,2-trimethyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 124756904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).