2-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid

C12H19F2NO4 — CID 114153023

IUPAC2-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(=O)NCC(F)(F)CO)C1
InChIInChI=1S/C12H19F2NO4/c1-2-7-3-8(9(4-7)11(18)19)10(17)15-5-12(13,14)6-16/h7-9,16H,2-6H2,1H3,(H,15,17)(H,18,19)
InChIKeyPENFSYKMHKCRSB-UHFFFAOYSA-N
MW279.28 g/mol
LogP0.87
Rot. Bonds6

About 2-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid

2-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid (PubChem CID 114153023) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
PubChem CID114153023
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name2-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(=O)NCC(F)(F)CO)C1
InChIInChI=1S/C12H19F2NO4/c1-2-7-3-8(9(4-7)11(18)19)10(17)15-5-12(13,14)6-16/h7-9,16H,2-6H2,1H3,(H,15,17)(H,18,19)
InChIKeyPENFSYKMHKCRSB-UHFFFAOYSA-N
XLogP0.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid (CID 114153023) is 2-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid is CCC1CC(C(=O)O)C(C(=O)NCC(F)(F)CO)C1.
What is the InChIKey of 2-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid?
The InChIKey is PENFSYKMHKCRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-2-7-3-8(9(4-7)11(18)19)10(17)15-5-12(13,14)6-16/h7-9,16H,2-6H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid?
2-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114153023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).