(2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

C14H24FN3O3 — CID 174212287

IUPAC(2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(F)CN1CCN(C(=O)[C@@H]2CCCN2C(=O)O)CC1
InChIInChI=1S/C14H24FN3O3/c1-14(2,15)10-16-6-8-17(9-7-16)12(19)11-4-3-5-18(11)13(20)21/h11H,3-10H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyXIXWWLRAHMKVCN-NSHDSACASA-N
MW301.36 g/mol
LogP1.02
Rot. Bonds3

About (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

(2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 174212287) has the molecular formula C14H24FN3O3 and a molecular weight of 301.36 g/mol. Its IUPAC name is (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID174212287
Molecular FormulaC14H24FN3O3
Molecular Weight301.36 g/mol
Exact Mass301.18
IUPAC Name(2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(F)CN1CCN(C(=O)[C@@H]2CCCN2C(=O)O)CC1
InChIInChI=1S/C14H24FN3O3/c1-14(2,15)10-16-6-8-17(9-7-16)12(19)11-4-3-5-18(11)13(20)21/h11H,3-10H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyXIXWWLRAHMKVCN-NSHDSACASA-N
XLogP1.02
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.02
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-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 174212287) is (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is CC(C)(F)CN1CCN(C(=O)[C@@H]2CCCN2C(=O)O)CC1.
What is the InChIKey of (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is XIXWWLRAHMKVCN-NSHDSACASA-N. The full InChI is InChI=1S/C14H24FN3O3/c1-14(2,15)10-16-6-8-17(9-7-16)12(19)11-4-3-5-18(11)13(20)21/h11H,3-10H2,1-2H3,(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 301.36 g/mol, XLogP of 1.02, 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-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174212287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).