2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid

C14H19F2N3O4 — CID 66978701

IUPAC2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]o2)CC1CN1CCC(F)(F)C1
InChIInChI=1S/C14H19F2N3O4/c15-14(16)2-4-18(8-14)7-10-5-9(1-3-19(10)13(21)22)11-6-12(20)17-23-11/h6,9-10H,1-5,7-8H2,(H,17,20)(H,21,22)
InChIKeyKCYRZGYLJLZJMH-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.53
Rot. Bonds3

About 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid

2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid (PubChem CID 66978701) has the molecular formula C14H19F2N3O4 and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
PubChem CID66978701
Molecular FormulaC14H19F2N3O4
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Name2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]o2)CC1CN1CCC(F)(F)C1
InChIInChI=1S/C14H19F2N3O4/c15-14(16)2-4-18(8-14)7-10-5-9(1-3-19(10)13(21)22)11-6-12(20)17-23-11/h6,9-10H,1-5,7-8H2,(H,17,20)(H,21,22)
InChIKeyKCYRZGYLJLZJMH-UHFFFAOYSA-N
XLogP1.53
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The IUPAC name of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid (CID 66978701) is 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cc(=O)[nH]o2)CC1CN1CCC(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The InChIKey is KCYRZGYLJLZJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O4/c15-14(16)2-4-18(8-14)7-10-5-9(1-3-19(10)13(21)22)11-6-12(20)17-23-11/h6,9-10H,1-5,7-8H2,(H,17,20)(H,21,22).
What are the key properties of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid has a molecular weight of 331.32 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 66978701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).