2-(difluoromethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid

C9H13F2NO4 — CID 59536568

IUPAC2-(difluoromethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1C(F)F
InChIInChI=1S/C9H13F2NO4/c1-16-9(15)12-3-2-5(8(13)14)4-6(12)7(10)11/h5-7H,2-4H2,1H3,(H,13,14)
InChIKeyPVAFBFIOBKBAAA-UHFFFAOYSA-N
MW237.20 g/mol
LogP1.18
Rot. Bonds2

About 2-(difluoromethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid

2-(difluoromethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid (PubChem CID 59536568) has the molecular formula C9H13F2NO4 and a molecular weight of 237.20 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
PubChem CID59536568
Molecular FormulaC9H13F2NO4
Molecular Weight237.20 g/mol
Exact Mass237.08
IUPAC Name2-(difluoromethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1C(F)F
InChIInChI=1S/C9H13F2NO4/c1-16-9(15)12-3-2-5(8(13)14)4-6(12)7(10)11/h5-7H,2-4H2,1H3,(H,13,14)
InChIKeyPVAFBFIOBKBAAA-UHFFFAOYSA-N
XLogP1.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid?
The IUPAC name of 2-(difluoromethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid (CID 59536568) is 2-(difluoromethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid?
The canonical SMILES for 2-(difluoromethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid is COC(=O)N1CCC(C(=O)O)CC1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid?
The InChIKey is PVAFBFIOBKBAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO4/c1-16-9(15)12-3-2-5(8(13)14)4-6(12)7(10)11/h5-7H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-(difluoromethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid?
2-(difluoromethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 237.20 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 59536568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).