tert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate

C15H22N2O4 — CID 90091374

IUPACtert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate
SMILESCOc1cccc(/C(=N\O)[C@@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H22N2O4/c1-10(16-14(18)21-15(2,3)4)13(17-19)11-7-6-8-12(9-11)20-5/h6-10,19H,1-5H3,(H,16,18)/b17-13-/t10-/m1/s1
InChIKeyKIZYBXCQHFRFOB-ZFUTULMCSA-N
MW294.35 g/mol
LogP2.79
Rot. Bonds4

About tert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate

tert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate (PubChem CID 90091374) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate
PubChem CID90091374
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nametert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate
SMILESCOc1cccc(/C(=N\O)[C@@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H22N2O4/c1-10(16-14(18)21-15(2,3)4)13(17-19)11-7-6-8-12(9-11)20-5/h6-10,19H,1-5H3,(H,16,18)/b17-13-/t10-/m1/s1
InChIKeyKIZYBXCQHFRFOB-ZFUTULMCSA-N
XLogP2.79
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
tert-butyl 2-[3-[[(1E)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 144592007
tert-butyl N-[(2S)-1-hydroxy-1-(3-methoxyphenyl)propan-2-yl]carbamate
CID 70799961
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 97094565
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
tert-butyl N-[(2R)-1-[(3-methoxyphenyl)methoxy]propan-2-yl]carbamate
CID 71077122
N-[(2R)-2-cyano-3-methylbutan-2-yl]-3-methoxybenzamide
CID 39963760
tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate
CID 58070451
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
tert-butyl N-[(2S)-1-diphenylphosphorylimino-1-phenylpropan-2-yl]carbamate
CID 23232898
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate (CID 90091374) is tert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate is COc1cccc(/C(=N\O)[C@@H](C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate?
The InChIKey is KIZYBXCQHFRFOB-ZFUTULMCSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(16-14(18)21-15(2,3)4)13(17-19)11-7-6-8-12(9-11)20-5/h6-10,19H,1-5H3,(H,16,18)/b17-13-/t10-/m1/s1.
What are the key properties of tert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate?
tert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate has a molecular weight of 294.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1E,2R)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 90091374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).