trans-(1R,2S)-1-(oxetan-3-ylmethylcarbamoyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid

C10H12F3NO4 — CID 167962397

IUPACtrans-(1R,2S)-1-(oxetan-3-ylmethylcarbamoyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(C(=O)NCC2COC2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C10H12F3NO4/c11-10(12,13)6-1-9(6,8(16)17)7(15)14-2-5-3-18-4-5/h5-6H,1-4H2,(H,14,15)(H,16,17)/t6-,9+/m0/s1
InChIKeyXSRFEHLPUKKOPO-IMTBSYHQSA-N
MW267.20 g/mol
LogP0.40
Rot. Bonds4

About trans-(1R,2S)-1-(oxetan-3-ylmethylcarbamoyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-(oxetan-3-ylmethylcarbamoyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid (PubChem CID 167962397) has the molecular formula C10H12F3NO4 and a molecular weight of 267.20 g/mol. Its IUPAC name is trans-(1R,2S)-1-(oxetan-3-ylmethylcarbamoyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-(oxetan-3-ylmethylcarbamoyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
PubChem CID167962397
Molecular FormulaC10H12F3NO4
Molecular Weight267.20 g/mol
Exact Mass267.07
IUPAC Nametrans-(1R,2S)-1-(oxetan-3-ylmethylcarbamoyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(C(=O)NCC2COC2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C10H12F3NO4/c11-10(12,13)6-1-9(6,8(16)17)7(15)14-2-5-3-18-4-5/h5-6H,1-4H2,(H,14,15)(H,16,17)/t6-,9+/m0/s1
InChIKeyXSRFEHLPUKKOPO-IMTBSYHQSA-N
XLogP0.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-1-(aminomethyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 167739223
N-(1,3-dioxan-5-ylmethyl)acetamide
CID 67192063
1-(aminomethyl)-N-(oxan-3-ylmethyl)cyclopropane-1-carboxamide
CID 80588032
N-[(2,2-dichlorocyclopropyl)methyl]-2,2,2-trifluoroacetamide
CID 130831642
trans-(1S,2R)-1-amino-2-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 43810883
trans-(1R,2S)-1-amino-2-(trifluoromethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 121215505
1-[(oxolan-3-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309357
2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid
CID 82821482
1-[(oxolan-3-ylmethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444790
1-amino-3-methyl-N-(oxolan-3-ylmethyl)cyclohexane-1-carboxamide
CID 64551479
2-oxo-2-(oxolan-3-ylmethylamino)acetic acid
CID 62824224
ethyl 1-propanoyl-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 134469495

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-(oxetan-3-ylmethylcarbamoyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-(oxetan-3-ylmethylcarbamoyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid (CID 167962397) is trans-(1R,2S)-1-(oxetan-3-ylmethylcarbamoyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-(oxetan-3-ylmethylcarbamoyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-(oxetan-3-ylmethylcarbamoyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid is O=C(O)[C@]1(C(=O)NCC2COC2)C[C@@H]1C(F)(F)F.
What is the InChIKey of trans-(1R,2S)-1-(oxetan-3-ylmethylcarbamoyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid?
The InChIKey is XSRFEHLPUKKOPO-IMTBSYHQSA-N. The full InChI is InChI=1S/C10H12F3NO4/c11-10(12,13)6-1-9(6,8(16)17)7(15)14-2-5-3-18-4-5/h5-6H,1-4H2,(H,14,15)(H,16,17)/t6-,9+/m0/s1.
What are the key properties of trans-(1R,2S)-1-(oxetan-3-ylmethylcarbamoyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-(oxetan-3-ylmethylcarbamoyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid has a molecular weight of 267.20 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-(oxetan-3-ylmethylcarbamoyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167962397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).