benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate

C14H15N3O3 — CID 18385467

IUPACbenzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate
SMILESO=CC(Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H15N3O3/c18-8-13(6-12-7-15-10-16-12)17-14(19)20-9-11-4-2-1-3-5-11/h1-5,7-8,10,13H,6,9H2,(H,15,16)(H,17,19)
InChIKeyMXGCBAFQOMBXIP-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.45
Rot. Bonds6

About benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate

benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate (PubChem CID 18385467) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate
PubChem CID18385467
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Namebenzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate
SMILESO=CC(Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H15N3O3/c18-8-13(6-12-7-15-10-16-12)17-14(19)20-9-11-4-2-1-3-5-11/h1-5,7-8,10,13H,6,9H2,(H,15,16)(H,17,19)
InChIKeyMXGCBAFQOMBXIP-UHFFFAOYSA-N
XLogP1.45
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54208695
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
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
2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide
CID 54331333
benzyl N-[(2S)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126000546
benzyl N-[(2R)-1-[(2Z)-2-benzylidenehydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 126000547
5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 18711702
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide
CID 173062590
benzyl N-[(2S)-1-[[2-(1H-imidazol-5-yl)acetyl]amino]-1-oxopropan-2-yl]carbamate
CID 70392136

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate (CID 18385467) is benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate is O=CC(Cc1cnc[nH]1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate?
The InChIKey is MXGCBAFQOMBXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-8-13(6-12-7-15-10-16-12)17-14(19)20-9-11-4-2-1-3-5-11/h1-5,7-8,10,13H,6,9H2,(H,15,16)(H,17,19).
What are the key properties of benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate?
benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate has a molecular weight of 273.29 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18385467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).