cis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid

C13H12F3NO4 — CID 51412984

IUPACcis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)21-8-3-1-2-7(4-8)6-17-11(18)9-5-10(9)12(19)20/h1-4,9-10H,5-6H2,(H,17,18)(H,19,20)/t9-,10+/m1/s1
InChIKeyASKYUNKQJIMTOK-ZJUUUORDSA-N
MW303.24 g/mol
LogP1.92
Rot. Bonds5

About cis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 51412984) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID51412984
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Namecis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)21-8-3-1-2-7(4-8)6-17-11(18)9-5-10(9)12(19)20/h1-4,9-10H,5-6H2,(H,17,18)(H,19,20)/t9-,10+/m1/s1
InChIKeyASKYUNKQJIMTOK-ZJUUUORDSA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-[2-(ethylamino)-2-oxoethoxy]phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119187254
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
N-[[3-(trifluoromethoxy)phenyl]methyl]oxolane-3-carboxamide
CID 74236468
1-ethyl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 71250825
2-[[3-(methylcarbamoyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120549379
cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131870
2-oxo-4-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
CID 160603297
2-cyclopropyl-2-[[3-(trifluoromethoxy)phenyl]methylamino]acetic acid
CID 107105253
trans-(1R,2R)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131992
3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclobutan-1-amine
CID 103720846
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
2-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792836

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 51412984) is cis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of cis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is ASKYUNKQJIMTOK-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H12F3NO4/c14-13(15,16)21-8-3-1-2-7(4-8)6-17-11(18)9-5-10(9)12(19)20/h1-4,9-10H,5-6H2,(H,17,18)(H,19,20)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 303.24 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51412984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).