tert-butyl N-[7-hydroxy-2-methyl-4-(trifluoromethyl)heptan-3-yl]carbamate

C14H26F3NO3 — CID 91045138

IUPACtert-butyl N-[7-hydroxy-2-methyl-4-(trifluoromethyl)heptan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(CCCO)C(F)(F)F
InChIInChI=1S/C14H26F3NO3/c1-9(2)11(18-12(20)21-13(3,4)5)10(7-6-8-19)14(15,16)17/h9-11,19H,6-8H2,1-5H3,(H,18,20)
InChIKeyDNPZSDWATKIDAN-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.49
Rot. Bonds6

About tert-butyl N-[7-hydroxy-2-methyl-4-(trifluoromethyl)heptan-3-yl]carbamate

tert-butyl N-[7-hydroxy-2-methyl-4-(trifluoromethyl)heptan-3-yl]carbamate (PubChem CID 91045138) has the molecular formula C14H26F3NO3 and a molecular weight of 313.36 g/mol. Its IUPAC name is tert-butyl N-[7-hydroxy-2-methyl-4-(trifluoromethyl)heptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-hydroxy-2-methyl-4-(trifluoromethyl)heptan-3-yl]carbamate
PubChem CID91045138
Molecular FormulaC14H26F3NO3
Molecular Weight313.36 g/mol
Exact Mass313.19
IUPAC Nametert-butyl N-[7-hydroxy-2-methyl-4-(trifluoromethyl)heptan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(CCCO)C(F)(F)F
InChIInChI=1S/C14H26F3NO3/c1-9(2)11(18-12(20)21-13(3,4)5)10(7-6-8-19)14(15,16)17/h9-11,19H,6-8H2,1-5H3,(H,18,20)
InChIKeyDNPZSDWATKIDAN-UHFFFAOYSA-N
XLogP3.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Rac-tert-butyl ((1s,4s)-4-(hydroxymethyl)cyclohexyl)carbamate
CID 10513598
tert-butyl N-[3-(2-hydroxyethyl)cyclobutyl]carbamate
CID 121006153
rac-tert-butyl N-(((1R,3S)-3-(hydroxymethyl)cyclohexyl)methyl)carbamate
CID 141137948
rac-tert-butyl N-[(2R,3r)-1,1-difluoro-2-(hydroxymethyl)spiro[2.3]hexan-5-yl]carbamate
CID 165940118
tert-butyl N-(4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentyl)carbamate
CID 14836443
tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)carbamate
CID 21623075
tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 57110604
(S)-tert-butyl 1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-ylcarbamate
CID 59383050
tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-yl]carbamate
CID 67191724
tert-butyl N-[1-(4,4-difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamate
CID 69262987
Tert-butyl trans-[4,4-difluoro-2-(hydroxymethyl)cyclohexyl]carbamate
CID 86708981
tert-butyl ((1S,2S)-4,4-difluoro-2-(hydroxymethyl)cyclohexyl)carbamate
CID 86708994

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-hydroxy-2-methyl-4-(trifluoromethyl)heptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[7-hydroxy-2-methyl-4-(trifluoromethyl)heptan-3-yl]carbamate (CID 91045138) is tert-butyl N-[7-hydroxy-2-methyl-4-(trifluoromethyl)heptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-hydroxy-2-methyl-4-(trifluoromethyl)heptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-hydroxy-2-methyl-4-(trifluoromethyl)heptan-3-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(CCCO)C(F)(F)F.
What is the InChIKey of tert-butyl N-[7-hydroxy-2-methyl-4-(trifluoromethyl)heptan-3-yl]carbamate?
The InChIKey is DNPZSDWATKIDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3NO3/c1-9(2)11(18-12(20)21-13(3,4)5)10(7-6-8-19)14(15,16)17/h9-11,19H,6-8H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[7-hydroxy-2-methyl-4-(trifluoromethyl)heptan-3-yl]carbamate?
tert-butyl N-[7-hydroxy-2-methyl-4-(trifluoromethyl)heptan-3-yl]carbamate has a molecular weight of 313.36 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-hydroxy-2-methyl-4-(trifluoromethyl)heptan-3-yl]carbamate is sourced from PubChem (CID 91045138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).