(2S)-2-[(2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

C13H21F2N3O3 — CID 174211215

IUPAC(2S)-2-[(2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESC[C@@H]1CN(CC(F)F)CCN1C(=O)[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C13H21F2N3O3/c1-9-7-16(8-11(14)15)5-6-17(9)12(19)10-3-2-4-18(10)13(20)21/h9-11H,2-8H2,1H3,(H,20,21)/t9-,10+/m1/s1
InChIKeyDSBUAIVXGZTDQV-ZJUUUORDSA-N
MW305.32 g/mol
LogP0.93
Rot. Bonds3

About (2S)-2-[(2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 174211215) has the molecular formula C13H21F2N3O3 and a molecular weight of 305.32 g/mol. Its IUPAC name is (2S)-2-[(2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID174211215
Molecular FormulaC13H21F2N3O3
Molecular Weight305.32 g/mol
Exact Mass305.16
IUPAC Name(2S)-2-[(2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESC[C@@H]1CN(CC(F)F)CCN1C(=O)[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C13H21F2N3O3/c1-9-7-16(8-11(14)15)5-6-17(9)12(19)10-3-2-4-18(10)13(20)21/h9-11H,2-8H2,1H3,(H,20,21)/t9-,10+/m1/s1
InChIKeyDSBUAIVXGZTDQV-ZJUUUORDSA-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-[(2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 174211215) is (2S)-2-[(2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is C[C@@H]1CN(CC(F)F)CCN1C(=O)[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[(2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is DSBUAIVXGZTDQV-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21F2N3O3/c1-9-7-16(8-11(14)15)5-6-17(9)12(19)10-3-2-4-18(10)13(20)21/h9-11H,2-8H2,1H3,(H,20,21)/t9-,10+/m1/s1.
What are the key properties of (2S)-2-[(2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[(2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-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-[(2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174211215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).