tert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate

C18H25ClN2O4 — CID 126709920

IUPACtert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)CC/C(CCl)=N/OCc1ccccc1
InChIInChI=1S/C18H25ClN2O4/c1-18(2,3)25-17(23)20-16(12-22)10-9-15(11-19)21-24-13-14-7-5-4-6-8-14/h4-8,12,16H,9-11,13H2,1-3H3,(H,20,23)/b21-15-
InChIKeyZFOHLKJKCZZGIJ-QNGOZBTKSA-N
MW368.86 g/mol
LogP3.67
Rot. Bonds9

About tert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate

tert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate (PubChem CID 126709920) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is tert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate
PubChem CID126709920
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Nametert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)CC/C(CCl)=N/OCc1ccccc1
InChIInChI=1S/C18H25ClN2O4/c1-18(2,3)25-17(23)20-16(12-22)10-9-15(11-19)21-24-13-14-7-5-4-6-8-14/h4-8,12,16H,9-11,13H2,1-3H3,(H,20,23)/b21-15-
InChIKeyZFOHLKJKCZZGIJ-QNGOZBTKSA-N
XLogP3.67
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate
CID 123753179
benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 87844984
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 59013213
CID 172942326
CID 172942326
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl N-[4-(3-hydroxyphenyl)-1-oxobutan-2-yl]carbamate
CID 84730384
tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate
CID 84731009
5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 18711702
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 54313054
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate
CID 91291621
methyl 5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 138593284
tert-butyl N-[4-(2-hydroxyphenyl)-1-oxobutan-2-yl]carbamate
CID 84730386

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate (CID 126709920) is tert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C=O)CC/C(CCl)=N/OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate?
The InChIKey is ZFOHLKJKCZZGIJ-QNGOZBTKSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-18(2,3)25-17(23)20-16(12-22)10-9-15(11-19)21-24-13-14-7-5-4-6-8-14/h4-8,12,16H,9-11,13H2,1-3H3,(H,20,23)/b21-15-.
What are the key properties of tert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate?
tert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate has a molecular weight of 368.86 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5Z)-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate is sourced from PubChem (CID 126709920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).