tert-butyl N-(6-methylheptan-2-yl)-N-phenylmethoxycarbamate

C20H33NO3 — CID 14227183

IUPACtert-butyl N-(6-methylheptan-2-yl)-N-phenylmethoxycarbamate
SMILESCC(C)CCCC(C)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO3/c1-16(2)11-10-12-17(3)21(19(22)24-20(4,5)6)23-15-18-13-8-7-9-14-18/h7-9,13-14,16-17H,10-12,15H2,1-6H3
InChIKeyYXUUFEJUAVYPKF-UHFFFAOYSA-N
MW335.49 g/mol
LogP5.57
Rot. Bonds8

About tert-butyl N-(6-methylheptan-2-yl)-N-phenylmethoxycarbamate

tert-butyl N-(6-methylheptan-2-yl)-N-phenylmethoxycarbamate (PubChem CID 14227183) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is tert-butyl N-(6-methylheptan-2-yl)-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-(6-methylheptan-2-yl)-N-phenylmethoxycarbamate
PubChem CID14227183
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Nametert-butyl N-(6-methylheptan-2-yl)-N-phenylmethoxycarbamate
SMILESCC(C)CCCC(C)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO3/c1-16(2)11-10-12-17(3)21(19(22)24-20(4,5)6)23-15-18-13-8-7-9-14-18/h7-9,13-14,16-17H,10-12,15H2,1-6H3
InChIKeyYXUUFEJUAVYPKF-UHFFFAOYSA-N
XLogP5.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-Aminopentyl)(phenylmethoxy)carbamic acid tert-butyl ester
CID 10979777
Tert-butyl benzyloxy(5-(benzyloxy)pentyl)carbamate
CID 10524978
Tert-butyl 5-(allyloxy)pentyl(benzyloxy)carbamate
CID 44825450
Tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009249
tert-butyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009703
tert-butyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009708
tert-butyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009709
tert-butyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009752
tert-Butyl benzyloxy(4-cyanobutyl)carbamate
CID 10685938
Ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate
CID 14227179
tert-butyl N-decyl-N-phenylmethoxycarbamate
CID 14227180
tert-butyl N-benzyloxy-N-methylcarbamate
CID 14227181

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-methylheptan-2-yl)-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-(6-methylheptan-2-yl)-N-phenylmethoxycarbamate (CID 14227183) is tert-butyl N-(6-methylheptan-2-yl)-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-(6-methylheptan-2-yl)-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-(6-methylheptan-2-yl)-N-phenylmethoxycarbamate is CC(C)CCCC(C)N(OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(6-methylheptan-2-yl)-N-phenylmethoxycarbamate?
The InChIKey is YXUUFEJUAVYPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3/c1-16(2)11-10-12-17(3)21(19(22)24-20(4,5)6)23-15-18-13-8-7-9-14-18/h7-9,13-14,16-17H,10-12,15H2,1-6H3.
What are the key properties of tert-butyl N-(6-methylheptan-2-yl)-N-phenylmethoxycarbamate?
tert-butyl N-(6-methylheptan-2-yl)-N-phenylmethoxycarbamate has a molecular weight of 335.49 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-methylheptan-2-yl)-N-phenylmethoxycarbamate is sourced from PubChem (CID 14227183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).