(2S)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

C13H21F2N3O3 — CID 174208088

IUPAC(2S)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESCC(F)(F)CN1CCN(C(=O)[C@@H]2CCCN2C(=O)O)CC1
InChIInChI=1S/C13H21F2N3O3/c1-13(14,15)9-16-5-7-17(8-6-16)11(19)10-3-2-4-18(10)12(20)21/h10H,2-9H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyDQJLADNXZJDHEG-JTQLQIEISA-N
MW305.32 g/mol
LogP0.93
Rot. Bonds3

About (2S)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

(2S)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 174208088) has the molecular formula C13H21F2N3O3 and a molecular weight of 305.32 g/mol. Its IUPAC name is (2S)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID174208088
Molecular FormulaC13H21F2N3O3
Molecular Weight305.32 g/mol
Exact Mass305.16
IUPAC Name(2S)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESCC(F)(F)CN1CCN(C(=O)[C@@H]2CCCN2C(=O)O)CC1
InChIInChI=1S/C13H21F2N3O3/c1-13(14,15)9-16-5-7-17(8-6-16)11(19)10-3-2-4-18(10)12(20)21/h10H,2-9H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyDQJLADNXZJDHEG-JTQLQIEISA-N
XLogP0.93
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 174208088) is (2S)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is CC(F)(F)CN1CCN(C(=O)[C@@H]2CCCN2C(=O)O)CC1.
What is the InChIKey of (2S)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is DQJLADNXZJDHEG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21F2N3O3/c1-13(14,15)9-16-5-7-17(8-6-16)11(19)10-3-2-4-18(10)12(20)21/h10H,2-9H2,1H3,(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 305.32 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174208088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).