butyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate

C10H17N3O2 — CID 139947377

IUPACbutyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate
SMILESCCCCOC(=O)N[C@@H](C)c1ncc[nH]1
InChIInChI=1S/C10H17N3O2/c1-3-4-7-15-10(14)13-8(2)9-11-5-6-12-9/h5-6,8H,3-4,7H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyBLYAJOOHEZUFRT-QMMMGPOBSA-N
MW211.26 g/mol
LogP2.00
Rot. Bonds5

About butyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate

butyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate (PubChem CID 139947377) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is butyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate
PubChem CID139947377
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Namebutyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate
SMILESCCCCOC(=O)N[C@@H](C)c1ncc[nH]1
InChIInChI=1S/C10H17N3O2/c1-3-4-7-15-10(14)13-8(2)9-11-5-6-12-9/h5-6,8H,3-4,7H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyBLYAJOOHEZUFRT-QMMMGPOBSA-N
XLogP2.00
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.00
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

(2S)-2-amino-N-[1-(1H-imidazol-2-yl)ethyl]hexanamide
CID 107146607
butyl N-(1-phenylethyl)carbamate
CID 571821
butyl N-(1-aminoethyl)carbamate
CID 87930052
butyl N-[1-(4-hydroxyphenyl)ethyl]carbamate
CID 22382006
6-[[(1R)-1-(1H-imidazol-2-yl)ethyl]amino]-6-oxohexanoic acid
CID 146109150
N-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 167887556
3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114899046
4-[1-(butoxycarbonylamino)ethyl]benzoic acid
CID 151330603
4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
CID 91012324
butyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate
CID 69125328
butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate
CID 69048784
butyl N-[(1S)-1-[3-(5-bromo-2-pyridinyl)-2-pyridinyl]ethyl]carbamate
CID 172812395

Frequently Asked Questions

What is the IUPAC name of butyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate?
The IUPAC name of butyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate (CID 139947377) is butyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate.
What is the SMILES notation for butyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate?
The canonical SMILES for butyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate is CCCCOC(=O)N[C@@H](C)c1ncc[nH]1.
What is the InChIKey of butyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate?
The InChIKey is BLYAJOOHEZUFRT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-3-4-7-15-10(14)13-8(2)9-11-5-6-12-9/h5-6,8H,3-4,7H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1.
What are the key properties of butyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate?
butyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate has a molecular weight of 211.26 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 139947377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).