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

C14H25N3O2 — CID 10515993

IUPAC3-(1H-imidazol-5-yl)propyl N-[(2R)-heptan-2-yl]carbamate
SMILESCCCCC[C@@H](C)NC(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C14H25N3O2/c1-3-4-5-7-12(2)17-14(18)19-9-6-8-13-10-15-11-16-13/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyJDUPATOWYGPGEY-GFCCVEGCSA-N
MW267.37 g/mol
LogP3.04
Rot. Bonds9

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

3-(1H-imidazol-5-yl)propyl N-[(2R)-heptan-2-yl]carbamate (PubChem CID 10515993) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-[(2R)-heptan-2-yl]carbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-[(2R)-heptan-2-yl]carbamate
PubChem CID10515993
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name3-(1H-imidazol-5-yl)propyl N-[(2R)-heptan-2-yl]carbamate
SMILESCCCCC[C@@H](C)NC(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C14H25N3O2/c1-3-4-5-7-12(2)17-14(18)19-9-6-8-13-10-15-11-16-13/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyJDUPATOWYGPGEY-GFCCVEGCSA-N
XLogP3.04
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.04
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 3-(1H-imidazol-5-yl)propyl N-[(2R)-heptan-2-yl]carbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-[(2R)-heptan-2-yl]carbamate (CID 10515993) is 3-(1H-imidazol-5-yl)propyl N-[(2R)-heptan-2-yl]carbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-[(2R)-heptan-2-yl]carbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-[(2R)-heptan-2-yl]carbamate is CCCCC[C@@H](C)NC(=O)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-[(2R)-heptan-2-yl]carbamate?
The InChIKey is JDUPATOWYGPGEY-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-3-4-5-7-12(2)17-14(18)19-9-6-8-13-10-15-11-16-13/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t12-/m1/s1.
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-[(2R)-heptan-2-yl]carbamate?
3-(1H-imidazol-5-yl)propyl N-[(2R)-heptan-2-yl]carbamate has a molecular weight of 267.37 g/mol, XLogP of 3.04, 9 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)-heptan-2-yl]carbamate is sourced from PubChem (CID 10515993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).