benzyl N-(3,3,3-trifluoro-1-methoxy-2-methylpropyl)carbamate

C13H16F3NO3 — CID 135043127

IUPACbenzyl N-(3,3,3-trifluoro-1-methoxy-2-methylpropyl)carbamate
SMILESCOC(NC(=O)OCc1ccccc1)C(C)C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-9(13(14,15)16)11(19-2)17-12(18)20-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,17,18)
InChIKeyFYALRFVBRRJWRL-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.08
Rot. Bonds5

About benzyl N-(3,3,3-trifluoro-1-methoxy-2-methylpropyl)carbamate

benzyl N-(3,3,3-trifluoro-1-methoxy-2-methylpropyl)carbamate (PubChem CID 135043127) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is benzyl N-(3,3,3-trifluoro-1-methoxy-2-methylpropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3,3,3-trifluoro-1-methoxy-2-methylpropyl)carbamate
PubChem CID135043127
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Namebenzyl N-(3,3,3-trifluoro-1-methoxy-2-methylpropyl)carbamate
SMILESCOC(NC(=O)OCc1ccccc1)C(C)C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-9(13(14,15)16)11(19-2)17-12(18)20-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,17,18)
InChIKeyFYALRFVBRRJWRL-UHFFFAOYSA-N
XLogP3.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Benzyl Cyanomethylcarbamate
CID 244143
Benzyl piperazine-1-carboxylate
CID 643495
Benzyl (2-oxopropyl)carbamate
CID 22747857
benzyl N-(2-hydroxyethyl)carbamate
CID 280458
benzyl N-methylcarbamate
CID 562265
N-Benzyloxycarbonyl-beta-alanine
CID 75313
benzyl N-(2-bromoethyl)carbamate
CID 278694
benzyl N-((2S)-1-hydroxypropan-2-yl)carbamate
CID 10262499
benzyl N-((2S)-1-hydroxybutan-2-yl)carbamate
CID 10263004
(2R,6S)-rel-Benzyl 2,6-dimethylpiperazine-1-carboxylate
CID 46884035
Phenylmethyl N-(2-amino-2-oxoethyl)carbamate
CID 70366
methyl N-benzyloxycarbonylglycinate
CID 71033

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3,3,3-trifluoro-1-methoxy-2-methylpropyl)carbamate?
The IUPAC name of benzyl N-(3,3,3-trifluoro-1-methoxy-2-methylpropyl)carbamate (CID 135043127) is benzyl N-(3,3,3-trifluoro-1-methoxy-2-methylpropyl)carbamate.
What is the SMILES notation for benzyl N-(3,3,3-trifluoro-1-methoxy-2-methylpropyl)carbamate?
The canonical SMILES for benzyl N-(3,3,3-trifluoro-1-methoxy-2-methylpropyl)carbamate is COC(NC(=O)OCc1ccccc1)C(C)C(F)(F)F.
What is the InChIKey of benzyl N-(3,3,3-trifluoro-1-methoxy-2-methylpropyl)carbamate?
The InChIKey is FYALRFVBRRJWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-9(13(14,15)16)11(19-2)17-12(18)20-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,17,18).
What are the key properties of benzyl N-(3,3,3-trifluoro-1-methoxy-2-methylpropyl)carbamate?
benzyl N-(3,3,3-trifluoro-1-methoxy-2-methylpropyl)carbamate has a molecular weight of 291.27 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3,3,3-trifluoro-1-methoxy-2-methylpropyl)carbamate is sourced from PubChem (CID 135043127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).