tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)-6-(trifluoromethyl)phenyl]pent-1-yn-3-yl]carbamate

C19H24F3NO4 — CID 58242175

IUPACtert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)-6-(trifluoromethyl)phenyl]pent-1-yn-3-yl]carbamate
SMILESCC[C@H](C#Cc1c(OCCO)cccc1C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H24F3NO4/c1-5-13(23-17(25)27-18(2,3)4)9-10-14-15(19(20,21)22)7-6-8-16(14)26-12-11-24/h6-8,13,24H,5,11-12H2,1-4H3,(H,23,25)/t13-/m1/s1
InChIKeyGOVCJGDHMJHXIB-CYBMUJFWSA-N
MW387.40 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)-6-(trifluoromethyl)phenyl]pent-1-yn-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)-6-(trifluoromethyl)phenyl]pent-1-yn-3-yl]carbamate (PubChem CID 58242175) has the molecular formula C19H24F3NO4 and a molecular weight of 387.40 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)-6-(trifluoromethyl)phenyl]pent-1-yn-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)-6-(trifluoromethyl)phenyl]pent-1-yn-3-yl]carbamate
PubChem CID58242175
Molecular FormulaC19H24F3NO4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Nametert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)-6-(trifluoromethyl)phenyl]pent-1-yn-3-yl]carbamate
SMILESCC[C@H](C#Cc1c(OCCO)cccc1C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H24F3NO4/c1-5-13(23-17(25)27-18(2,3)4)9-10-14-15(19(20,21)22)7-6-8-16(14)26-12-11-24/h6-8,13,24H,5,11-12H2,1-4H3,(H,23,25)/t13-/m1/s1
InChIKeyGOVCJGDHMJHXIB-CYBMUJFWSA-N
XLogP3.73
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-[2-fluoro-6-(2-hydroxyethoxy)phenyl]pent-1-yn-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)phenyl]pentan-3-yl]carbamate;tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate;2-(3-fluoro-2-iodophenoxy)ethanol
CID 160785842
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid
CID 118862880
tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate
CID 58241875
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[(2S)-4-[5-fluoro-2-(2-hydroxyethoxy)phenyl]butan-2-yl]carbamate
CID 58242120
tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate
CID 122384994
tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate
CID 21193346
tert-butyl N-[(1S)-3-(2-hydroxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamate
CID 66807333
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 24903485
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
tert-butyl N-[(2R)-3-[2-(2-hydroxyethoxy)phenyl]-2-methoxypropyl]carbamate
CID 58242020
tert-butyl N-[(2S)-1-(2-amino-6-methoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 15529439

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)-6-(trifluoromethyl)phenyl]pent-1-yn-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)-6-(trifluoromethyl)phenyl]pent-1-yn-3-yl]carbamate (CID 58242175) is tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)-6-(trifluoromethyl)phenyl]pent-1-yn-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)-6-(trifluoromethyl)phenyl]pent-1-yn-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)-6-(trifluoromethyl)phenyl]pent-1-yn-3-yl]carbamate is CC[C@H](C#Cc1c(OCCO)cccc1C(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)-6-(trifluoromethyl)phenyl]pent-1-yn-3-yl]carbamate?
The InChIKey is GOVCJGDHMJHXIB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24F3NO4/c1-5-13(23-17(25)27-18(2,3)4)9-10-14-15(19(20,21)22)7-6-8-16(14)26-12-11-24/h6-8,13,24H,5,11-12H2,1-4H3,(H,23,25)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)-6-(trifluoromethyl)phenyl]pent-1-yn-3-yl]carbamate?
tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)-6-(trifluoromethyl)phenyl]pent-1-yn-3-yl]carbamate has a molecular weight of 387.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)-6-(trifluoromethyl)phenyl]pent-1-yn-3-yl]carbamate is sourced from PubChem (CID 58242175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).