tert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate

C18H21ClF3NO3 — CID 90087052

IUPACtert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC#Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H21ClF3NO3/c1-11(23-16(25)26-17(2,3)4)15(24)7-5-6-12-8-9-13(19)10-14(12)18(20,21)22/h8-11,15,24H,7H2,1-4H3,(H,23,25)/t11-,15-/m0/s1
InChIKeyKXNJXRVMVJBNHM-NHYWBVRUSA-N
MW391.82 g/mol
LogP4.37
Rot. Bonds3

About tert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate

tert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate (PubChem CID 90087052) has the molecular formula C18H21ClF3NO3 and a molecular weight of 391.82 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate
PubChem CID90087052
Molecular FormulaC18H21ClF3NO3
Molecular Weight391.82 g/mol
Exact Mass391.12
IUPAC Nametert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC#Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H21ClF3NO3/c1-11(23-16(25)26-17(2,3)4)15(24)7-5-6-12-8-9-13(19)10-14(12)18(20,21)22/h8-11,15,24H,7H2,1-4H3,(H,23,25)/t11-,15-/m0/s1
InChIKeyKXNJXRVMVJBNHM-NHYWBVRUSA-N
XLogP4.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 140541784
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate
CID 178023621
tert-butyl N-[(2S)-5-(2-amino-4-chloropyrimidin-5-yl)pent-4-yn-2-yl]carbamate
CID 178023696
tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate
CID 84551483
tert-butyl N-[(2R,3S)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 96581873
tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate
CID 545704
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-8-methoxyquinazolin-4-amine
CID 67599235
tert-butyl N-[(2S)-3-hydroxyhexan-2-yl]carbamate
CID 87514848
tert-butyl N-[(2S,3R)-3-hydroxyhexan-2-yl]carbamate
CID 88613419
tert-butyl N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885371

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate (CID 90087052) is tert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC#Cc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate?
The InChIKey is KXNJXRVMVJBNHM-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H21ClF3NO3/c1-11(23-16(25)26-17(2,3)4)15(24)7-5-6-12-8-9-13(19)10-14(12)18(20,21)22/h8-11,15,24H,7H2,1-4H3,(H,23,25)/t11-,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate?
tert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate has a molecular weight of 391.82 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate is sourced from PubChem (CID 90087052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).