methyl N-[4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]carbamate

C15H13ClF3NO3 — CID 10760089

IUPACmethyl N-[4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(Cl)cc1[C@@](O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C15H13ClF3NO3/c1-23-13(21)20-12-5-4-10(16)8-11(12)14(22,15(17,18)19)7-6-9-2-3-9/h4-5,8-9,22H,2-3H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyWEIAOBYESJHWBW-AWEZNQCLSA-N
MW347.72 g/mol
LogP3.68
Rot. Bonds2

About methyl N-[4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]carbamate

methyl N-[4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]carbamate (PubChem CID 10760089) has the molecular formula C15H13ClF3NO3 and a molecular weight of 347.72 g/mol. Its IUPAC name is methyl N-[4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]carbamate
PubChem CID10760089
Molecular FormulaC15H13ClF3NO3
Molecular Weight347.72 g/mol
Exact Mass347.05
IUPAC Namemethyl N-[4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(Cl)cc1[C@@](O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C15H13ClF3NO3/c1-23-13(21)20-12-5-4-10(16)8-11(12)14(22,15(17,18)19)7-6-9-2-3-9/h4-5,8-9,22H,2-3H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyWEIAOBYESJHWBW-AWEZNQCLSA-N
XLogP3.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]carbamate (CID 10760089) is methyl N-[4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]carbamate is COC(=O)Nc1ccc(Cl)cc1[C@@](O)(C#CC1CC1)C(F)(F)F.
What is the InChIKey of methyl N-[4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]carbamate?
The InChIKey is WEIAOBYESJHWBW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13ClF3NO3/c1-23-13(21)20-12-5-4-10(16)8-11(12)14(22,15(17,18)19)7-6-9-2-3-9/h4-5,8-9,22H,2-3H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of methyl N-[4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]carbamate?
methyl N-[4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]carbamate has a molecular weight of 347.72 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]carbamate is sourced from PubChem (CID 10760089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).