benzyl N-[1-(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)ethyl]carbamate

C16H18N4O5 — CID 89437218

IUPACbenzyl N-[1-(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C1(C)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C16H18N4O5/c1-11(17-15(21)24-9-12-6-4-3-5-7-12)16(2)10-19-8-13(20(22)23)18-14(19)25-16/h3-8,11H,9-10H2,1-2H3,(H,17,21)
InChIKeyARRBXEDRUMKUCD-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.26
Rot. Bonds5

About benzyl N-[1-(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)ethyl]carbamate

benzyl N-[1-(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)ethyl]carbamate (PubChem CID 89437218) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is benzyl N-[1-(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)ethyl]carbamate
PubChem CID89437218
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Namebenzyl N-[1-(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C1(C)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C16H18N4O5/c1-11(17-15(21)24-9-12-6-4-3-5-7-12)16(2)10-19-8-13(20(22)23)18-14(19)25-16/h3-8,11H,9-10H2,1-2H3,(H,17,21)
InChIKeyARRBXEDRUMKUCD-UHFFFAOYSA-N
XLogP2.26
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-(4,7-dinitro-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate
CID 101478371
pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 67865153
benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate
CID 9033676
benzyl N-[1-(2,2-dimethylcyclopropyl)ethyl]carbamate
CID 130791608
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate
CID 11290277
benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 67654801

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[1-(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)ethyl]carbamate (CID 89437218) is benzyl N-[1-(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[1-(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[1-(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)ethyl]carbamate is CC(NC(=O)OCc1ccccc1)C1(C)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of benzyl N-[1-(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)ethyl]carbamate?
The InChIKey is ARRBXEDRUMKUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-11(17-15(21)24-9-12-6-4-3-5-7-12)16(2)10-19-8-13(20(22)23)18-14(19)25-16/h3-8,11H,9-10H2,1-2H3,(H,17,21).
What are the key properties of benzyl N-[1-(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)ethyl]carbamate?
benzyl N-[1-(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)ethyl]carbamate has a molecular weight of 346.34 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 89437218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).