tert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate

C17H26N2O3 — CID 15675085

IUPACtert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate
SMILESCOc1ccc(/N=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C17H26N2O3/c1-12(2)15(19-16(20)22-17(3,4)5)11-18-13-7-9-14(21-6)10-8-13/h7-12,15H,1-6H3,(H,19,20)/b18-11+/t15-/m1/s1
InChIKeyONAAHZMZJYJVQA-CLXYIWAZSA-N
MW306.41 g/mol
LogP3.95
Rot. Bonds5

About tert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate (PubChem CID 15675085) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate
PubChem CID15675085
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate
SMILESCOc1ccc(/N=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C17H26N2O3/c1-12(2)15(19-16(20)22-17(3,4)5)11-18-13-7-9-14(21-6)10-8-13/h7-12,15H,1-6H3,(H,19,20)/b18-11+/t15-/m1/s1
InChIKeyONAAHZMZJYJVQA-CLXYIWAZSA-N
XLogP3.95
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-(4-methoxyphenyl)iminopropan-2-yl]carbamate
CID 15675079
tert-butyl 2-(4-methoxyphenyl)iminoacetate
CID 10879093
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate
CID 10070458
tert-butyl N-[4-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 87243674
tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate
CID 10544071
tert-butyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 545985
tert-butyl N-[(E)-2-methylhex-4-en-3-yl]carbamate
CID 15936517
tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate
CID 70063311
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
(2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 14110515
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138474448

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate (CID 15675085) is tert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate is COc1ccc(/N=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate?
The InChIKey is ONAAHZMZJYJVQA-CLXYIWAZSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12(2)15(19-16(20)22-17(3,4)5)11-18-13-7-9-14(21-6)10-8-13/h7-12,15H,1-6H3,(H,19,20)/b18-11+/t15-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate has a molecular weight of 306.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 15675085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).