2-[4-[[(4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid

C14H24FN3O3 — CID 71207211

IUPAC2-[4-[[(4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
SMILESCCC(=O)N1C[C@@H](F)CC1CN1CCN(CC(=O)O)CC1
InChIInChI=1S/C14H24FN3O3/c1-2-13(19)18-8-11(15)7-12(18)9-16-3-5-17(6-4-16)10-14(20)21/h11-12H,2-10H2,1H3,(H,20,21)/t11-,12?/m0/s1
InChIKeyVIYKDBKEUUEJCC-PXYINDEMSA-N
MW301.36 g/mol
LogP0.04
Rot. Bonds5

About 2-[4-[[(4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid

2-[4-[[(4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 71207211) has the molecular formula C14H24FN3O3 and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-[4-[[(4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID71207211
Molecular FormulaC14H24FN3O3
Molecular Weight301.36 g/mol
Exact Mass301.18
IUPAC Name2-[4-[[(4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
SMILESCCC(=O)N1C[C@@H](F)CC1CN1CCN(CC(=O)O)CC1
InChIInChI=1S/C14H24FN3O3/c1-2-13(19)18-8-11(15)7-12(18)9-16-3-5-17(6-4-16)10-14(20)21/h11-12H,2-10H2,1H3,(H,20,21)/t11-,12?/m0/s1
InChIKeyVIYKDBKEUUEJCC-PXYINDEMSA-N
XLogP0.04
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[(4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
CID 58804719
2-[4-[[(4R)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
CID 59060590
(2S)-2-(4,4-difluoropiperidine-1-carbonyl)pyrrolidine-1-carboxylic acid
CID 126509726
2-(4,4-Difluoropiperidine-1-carbonyl)pyrrolidine-1-carboxylic acid
CID 126509728
2-[(4-Fluoro-1-methylpyrrolidin-2-yl)methyl-methylamino]acetic acid
CID 139341845
(2S)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 174208088
(2S)-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 174209475
(2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 174209922
(2S)-2-[(2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 174211215
(2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 174212287
2-[4-(2,2-Difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 175527933
2-[4-(1,2,2-Trifluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 175527943

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid (CID 71207211) is 2-[4-[[(4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid is CCC(=O)N1C[C@@H](F)CC1CN1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[[(4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is VIYKDBKEUUEJCC-PXYINDEMSA-N. The full InChI is InChI=1S/C14H24FN3O3/c1-2-13(19)18-8-11(15)7-12(18)9-16-3-5-17(6-4-16)10-14(20)21/h11-12H,2-10H2,1H3,(H,20,21)/t11-,12?/m0/s1.
What are the key properties of 2-[4-[[(4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[(4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 301.36 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 71207211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).