2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid

C13H20F2N2O4 — CID 66978634

IUPAC2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1CN1CCC(F)(F)C1
InChIInChI=1S/C13H20F2N2O4/c1-21-12(20)17-4-2-9(11(18)19)6-10(17)7-16-5-3-13(14,15)8-16/h9-10H,2-8H2,1H3,(H,18,19)
InChIKeyYSCFQUGITCKMFB-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.26
Rot. Bonds3

About 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid

2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid (PubChem CID 66978634) has the molecular formula C13H20F2N2O4 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
PubChem CID66978634
Molecular FormulaC13H20F2N2O4
Molecular Weight306.31 g/mol
Exact Mass306.14
IUPAC Name2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1CN1CCC(F)(F)C1
InChIInChI=1S/C13H20F2N2O4/c1-21-12(20)17-4-2-9(11(18)19)6-10(17)7-16-5-3-13(14,15)8-16/h9-10H,2-8H2,1H3,(H,18,19)
InChIKeyYSCFQUGITCKMFB-UHFFFAOYSA-N
XLogP1.26
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?
The IUPAC name of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid (CID 66978634) is 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?
The canonical SMILES for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid is COC(=O)N1CCC(C(=O)O)CC1CN1CCC(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?
The InChIKey is YSCFQUGITCKMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O4/c1-21-12(20)17-4-2-9(11(18)19)6-10(17)7-16-5-3-13(14,15)8-16/h9-10H,2-8H2,1H3,(H,18,19).
What are the key properties of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 306.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66978634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).