tert-butyl N-(1H-imidazol-5-ylmethyl)carbamate

C9H15N3O2 — CID 57321556

IUPACtert-butyl N-(1H-imidazol-5-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc[nH]1
InChIInChI=1S/C9H15N3O2/c1-9(2,3)14-8(13)11-5-7-4-10-6-12-7/h4,6H,5H2,1-3H3,(H,10,12)(H,11,13)
InChIKeyLPSSRLZXGGVUQS-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.43
Rot. Bonds2

About tert-butyl N-(1H-imidazol-5-ylmethyl)carbamate

tert-butyl N-(1H-imidazol-5-ylmethyl)carbamate (PubChem CID 57321556) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is tert-butyl N-(1H-imidazol-5-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1H-imidazol-5-ylmethyl)carbamate
PubChem CID57321556
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Nametert-butyl N-(1H-imidazol-5-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc[nH]1
InChIInChI=1S/C9H15N3O2/c1-9(2,3)14-8(13)11-5-7-4-10-6-12-7/h4,6H,5H2,1-3H3,(H,10,12)(H,11,13)
InChIKeyLPSSRLZXGGVUQS-UHFFFAOYSA-N
XLogP1.43
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1H-imidazol-5-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-(1H-imidazol-5-ylmethyl)carbamate (CID 57321556) is tert-butyl N-(1H-imidazol-5-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1H-imidazol-5-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(1H-imidazol-5-ylmethyl)carbamate is CC(C)(C)OC(=O)NCc1cnc[nH]1.
What is the InChIKey of tert-butyl N-(1H-imidazol-5-ylmethyl)carbamate?
The InChIKey is LPSSRLZXGGVUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-9(2,3)14-8(13)11-5-7-4-10-6-12-7/h4,6H,5H2,1-3H3,(H,10,12)(H,11,13).
What are the key properties of tert-butyl N-(1H-imidazol-5-ylmethyl)carbamate?
tert-butyl N-(1H-imidazol-5-ylmethyl)carbamate has a molecular weight of 197.24 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1H-imidazol-5-ylmethyl)carbamate is sourced from PubChem (CID 57321556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).