benzyl N-[7-(4-tert-butylphenyl)-2,4-dimethyl-5-oxoheptan-3-yl]carbamate

C27H37NO3 — CID 10216543

IUPACbenzyl N-[7-(4-tert-butylphenyl)-2,4-dimethyl-5-oxoheptan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(C)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H37NO3/c1-19(2)25(28-26(30)31-18-22-10-8-7-9-11-22)20(3)24(29)17-14-21-12-15-23(16-13-21)27(4,5)6/h7-13,15-16,19-20,25H,14,17-18H2,1-6H3,(H,28,30)
InChIKeyGSLGCFLVVKHDAX-UHFFFAOYSA-N
MW423.60 g/mol
LogP6.07
Rot. Bonds9

About benzyl N-[7-(4-tert-butylphenyl)-2,4-dimethyl-5-oxoheptan-3-yl]carbamate

benzyl N-[7-(4-tert-butylphenyl)-2,4-dimethyl-5-oxoheptan-3-yl]carbamate (PubChem CID 10216543) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is benzyl N-[7-(4-tert-butylphenyl)-2,4-dimethyl-5-oxoheptan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-(4-tert-butylphenyl)-2,4-dimethyl-5-oxoheptan-3-yl]carbamate
PubChem CID10216543
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Namebenzyl N-[7-(4-tert-butylphenyl)-2,4-dimethyl-5-oxoheptan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(C)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H37NO3/c1-19(2)25(28-26(30)31-18-22-10-8-7-9-11-22)20(3)24(29)17-14-21-12-15-23(16-13-21)27(4,5)6/h7-13,15-16,19-20,25H,14,17-18H2,1-6H3,(H,28,30)
InChIKeyGSLGCFLVVKHDAX-UHFFFAOYSA-N
XLogP6.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
CID 98010092
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 143560151
benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate
CID 53323959
benzyl N-[1-(4-tert-butylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamate
CID 10179685
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 91182663
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate
CID 14134880
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-(4-tert-butylphenyl)-2,4-dimethyl-5-oxoheptan-3-yl]carbamate?
The IUPAC name of benzyl N-[7-(4-tert-butylphenyl)-2,4-dimethyl-5-oxoheptan-3-yl]carbamate (CID 10216543) is benzyl N-[7-(4-tert-butylphenyl)-2,4-dimethyl-5-oxoheptan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[7-(4-tert-butylphenyl)-2,4-dimethyl-5-oxoheptan-3-yl]carbamate?
The canonical SMILES for benzyl N-[7-(4-tert-butylphenyl)-2,4-dimethyl-5-oxoheptan-3-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(C)C(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of benzyl N-[7-(4-tert-butylphenyl)-2,4-dimethyl-5-oxoheptan-3-yl]carbamate?
The InChIKey is GSLGCFLVVKHDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-19(2)25(28-26(30)31-18-22-10-8-7-9-11-22)20(3)24(29)17-14-21-12-15-23(16-13-21)27(4,5)6/h7-13,15-16,19-20,25H,14,17-18H2,1-6H3,(H,28,30).
What are the key properties of benzyl N-[7-(4-tert-butylphenyl)-2,4-dimethyl-5-oxoheptan-3-yl]carbamate?
benzyl N-[7-(4-tert-butylphenyl)-2,4-dimethyl-5-oxoheptan-3-yl]carbamate has a molecular weight of 423.60 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-(4-tert-butylphenyl)-2,4-dimethyl-5-oxoheptan-3-yl]carbamate is sourced from PubChem (CID 10216543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).