3-(1H-imidazol-5-yl)propyl N-[(2R)-hexan-2-yl]carbamate

C13H23N3O2 — CID 10777275

IUPAC3-(1H-imidazol-5-yl)propyl N-[(2R)-hexan-2-yl]carbamate
SMILESCCCC[C@@H](C)NC(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C13H23N3O2/c1-3-4-6-11(2)16-13(17)18-8-5-7-12-9-14-10-15-12/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyBOAJEIFQZOFOCK-LLVKDONJSA-N
MW253.35 g/mol
LogP2.65
Rot. Bonds8

About 3-(1H-imidazol-5-yl)propyl N-[(2R)-hexan-2-yl]carbamate

3-(1H-imidazol-5-yl)propyl N-[(2R)-hexan-2-yl]carbamate (PubChem CID 10777275) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-[(2R)-hexan-2-yl]carbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-[(2R)-hexan-2-yl]carbamate
PubChem CID10777275
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name3-(1H-imidazol-5-yl)propyl N-[(2R)-hexan-2-yl]carbamate
SMILESCCCC[C@@H](C)NC(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C13H23N3O2/c1-3-4-6-11(2)16-13(17)18-8-5-7-12-9-14-10-15-12/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyBOAJEIFQZOFOCK-LLVKDONJSA-N
XLogP2.65
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.65
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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Related Compounds

Fub 465
CID 9989449
(R)-3-(1H-imidazol-4-yl)propyl sec-butylcarbamate
CID 10680721
Methyl 3-(1H-Imidazol-5-Yl)Propanoate
CID 565491
(S)-3-(1H-imidazol-4-yl)propyl sec-butylcarbamate
CID 10489384
Cyclohexylmethyl N-[(1R,2R)-2-(3H-imidazol-4-yl)cyclopropyl]carbamate
CID 9860053
Dicyclopropylmethyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester;C2H2O4
CID 10978306
3-(1H-imidazol-5-yl)propyl N-(2-methylpentyl)carbamate
CID 10515050
(R)-3-(1H-imidazol-4-yl)propyl heptan-2-ylcarbamate
CID 10515993
(R)-3-(1H-imidazol-4-yl)propyl pentan-2-ylcarbamate
CID 10537958
Ethyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10679435
(S)-3-(1H-imidazol-4-yl)propyl 2-methylbutylcarbamate
CID 10776393
3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate
CID 10015825

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-[(2R)-hexan-2-yl]carbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-[(2R)-hexan-2-yl]carbamate (CID 10777275) is 3-(1H-imidazol-5-yl)propyl N-[(2R)-hexan-2-yl]carbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-[(2R)-hexan-2-yl]carbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-[(2R)-hexan-2-yl]carbamate is CCCC[C@@H](C)NC(=O)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-[(2R)-hexan-2-yl]carbamate?
The InChIKey is BOAJEIFQZOFOCK-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-3-4-6-11(2)16-13(17)18-8-5-7-12-9-14-10-15-12/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m1/s1.
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-[(2R)-hexan-2-yl]carbamate?
3-(1H-imidazol-5-yl)propyl N-[(2R)-hexan-2-yl]carbamate has a molecular weight of 253.35 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-[(2R)-hexan-2-yl]carbamate is sourced from PubChem (CID 10777275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).