[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate

C13H21N5O4 — CID 175548458

IUPAC[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate
SMILESCc1ncc([N+](=O)[O-])n1CCN1CCC(COC(N)=O)CC1
InChIInChI=1S/C13H21N5O4/c1-10-15-8-12(18(20)21)17(10)7-6-16-4-2-11(3-5-16)9-22-13(14)19/h8,11H,2-7,9H2,1H3,(H2,14,19)
InChIKeyRSZNPMLUYJBZQR-UHFFFAOYSA-N
MW311.34 g/mol
LogP0.91
Rot. Bonds6

About [1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate

[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate (PubChem CID 175548458) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is [1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate.

Molecular Properties

Compound Name[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate
PubChem CID175548458
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Name[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate
SMILESCc1ncc([N+](=O)[O-])n1CCN1CCC(COC(N)=O)CC1
InChIInChI=1S/C13H21N5O4/c1-10-15-8-12(18(20)21)17(10)7-6-16-4-2-11(3-5-16)9-22-13(14)19/h8,11H,2-7,9H2,1H3,(H2,14,19)
InChIKeyRSZNPMLUYJBZQR-UHFFFAOYSA-N
XLogP0.91
TPSA116.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate
CID 62011709
4-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine
CID 103577308
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate
CID 13339448
[4-ethyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-2-yl]methanamine
CID 103353430
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
CID 143197186
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
CID 141294628

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate?
The IUPAC name of [1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate (CID 175548458) is [1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate.
What is the SMILES notation for [1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate?
The canonical SMILES for [1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate is Cc1ncc([N+](=O)[O-])n1CCN1CCC(COC(N)=O)CC1.
What is the InChIKey of [1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate?
The InChIKey is RSZNPMLUYJBZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4/c1-10-15-8-12(18(20)21)17(10)7-6-16-4-2-11(3-5-16)9-22-13(14)19/h8,11H,2-7,9H2,1H3,(H2,14,19).
What are the key properties of [1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate?
[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate has a molecular weight of 311.34 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate is sourced from PubChem (CID 175548458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).