benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate

C13H15N3O2 — CID 102036199

IUPACbenzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)c1cnc[nH]1
InChIInChI=1S/C13H15N3O2/c1-10(12-7-14-9-15-12)16-13(17)18-8-11-5-3-2-4-6-11/h2-7,9-10H,8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyAYUAAMJOMITFIM-JTQLQIEISA-N
MW245.28 g/mol
LogP2.40
Rot. Bonds4

About benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate

benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate (PubChem CID 102036199) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate
PubChem CID102036199
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Namebenzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)c1cnc[nH]1
InChIInChI=1S/C13H15N3O2/c1-10(12-7-14-9-15-12)16-13(17)18-8-11-5-3-2-4-6-11/h2-7,9-10H,8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyAYUAAMJOMITFIM-JTQLQIEISA-N
XLogP2.40
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid
CID 167742564
benzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate
CID 70392136
benzyl N-[(1S)-1-quinoxalin-2-ylethyl]carbamate
CID 10804659
benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate
CID 18385467
2-phenylethyl 2-(1H-imidazol-5-yl)propanoate
CID 70010888
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate
CID 130164899
2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 13131496
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate (CID 102036199) is benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate is C[C@H](NC(=O)OCc1ccccc1)c1cnc[nH]1.
What is the InChIKey of benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate?
The InChIKey is AYUAAMJOMITFIM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O2/c1-10(12-7-14-9-15-12)16-13(17)18-8-11-5-3-2-4-6-11/h2-7,9-10H,8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate?
benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate has a molecular weight of 245.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate is sourced from PubChem (CID 102036199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).