(1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid

C8H10F2O4 — CID 134469317

IUPAC(1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)[C@@]1(C(=O)O)CC1C(F)F
InChIInChI=1S/C8H10F2O4/c1-2-14-7(13)8(6(11)12)3-4(8)5(9)10/h4-5H,2-3H2,1H3,(H,11,12)/t4?,8-/m0/s1
InChIKeyAMNVJDPXQNWNLJ-FZSOOXKGSA-N
MW208.16 g/mol
LogP0.91
Rot. Bonds4

About (1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid

(1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid (PubChem CID 134469317) has the molecular formula C8H10F2O4 and a molecular weight of 208.16 g/mol. Its IUPAC name is (1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
PubChem CID134469317
Molecular FormulaC8H10F2O4
Molecular Weight208.16 g/mol
Exact Mass208.05
IUPAC Name(1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)[C@@]1(C(=O)O)CC1C(F)F
InChIInChI=1S/C8H10F2O4/c1-2-14-7(13)8(6(11)12)3-4(8)5(9)10/h4-5H,2-3H2,1H3,(H,11,12)/t4?,8-/m0/s1
InChIKeyAMNVJDPXQNWNLJ-FZSOOXKGSA-N
XLogP0.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.16
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Ethoxycarbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 25198090
1-(Methoxycarbonyl)-2-methylcyclopropane-1-carboxylic acid
CID 13416320
Dipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate
CID 102307338
(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid
CID 118159956
Diethyl 2-(difluoromethyl)cyclopropane-1,1-dicarboxylate
CID 124171540
rac-(1R,2S)-1-(ethoxycarbonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 165592163
Bis(2,2,2-trifluoroethyl) 2,2-dimethylcyclopropane-1,1-dicarboxylate
CID 11198038
1,1-Cyclopropanedicarboxylic acid, 2-(trifluoromethyl)-, diethyl ester
CID 399081
2,2-Dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid
CID 13390082
(1R,cis) 2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)-1-propynyl]-cyclopropane-carboxylic acid
CID 13390083
3-[3-(2,2-Difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 19838853
3-(2,2,2-Trifluoroethoxy)-2,2-dimethylcyclopropanecarboxylic acid
CID 20304942

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid (CID 134469317) is (1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid is CCOC(=O)[C@@]1(C(=O)O)CC1C(F)F.
What is the InChIKey of (1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid?
The InChIKey is AMNVJDPXQNWNLJ-FZSOOXKGSA-N. The full InChI is InChI=1S/C8H10F2O4/c1-2-14-7(13)8(6(11)12)3-4(8)5(9)10/h4-5H,2-3H2,1H3,(H,11,12)/t4?,8-/m0/s1.
What are the key properties of (1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid?
(1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid has a molecular weight of 208.16 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 134469317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).