2-[4-[[(4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid

C16H28FN3O3 — CID 58804719

IUPAC2-[4-[[(4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
SMILESCC(C)CC(=O)N1C[C@@H](F)CC1CN1CCN(CC(=O)O)CC1
InChIInChI=1S/C16H28FN3O3/c1-12(2)7-15(21)20-9-13(17)8-14(20)10-18-3-5-19(6-4-18)11-16(22)23/h12-14H,3-11H2,1-2H3,(H,22,23)/t13-,14?/m0/s1
InChIKeyHZHPWYFTMAJJJK-LSLKUGRBSA-N
MW329.42 g/mol
LogP0.67
Rot. Bonds6

About 2-[4-[[(4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid

2-[4-[[(4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 58804719) has the molecular formula C16H28FN3O3 and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-[4-[[(4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID58804719
Molecular FormulaC16H28FN3O3
Molecular Weight329.42 g/mol
Exact Mass329.21
IUPAC Name2-[4-[[(4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
SMILESCC(C)CC(=O)N1C[C@@H](F)CC1CN1CCN(CC(=O)O)CC1
InChIInChI=1S/C16H28FN3O3/c1-12(2)7-15(21)20-9-13(17)8-14(20)10-18-3-5-19(6-4-18)11-16(22)23/h12-14H,3-11H2,1-2H3,(H,22,23)/t13-,14?/m0/s1
InChIKeyHZHPWYFTMAJJJK-LSLKUGRBSA-N
XLogP0.67
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid (CID 58804719) is 2-[4-[[(4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid is CC(C)CC(=O)N1C[C@@H](F)CC1CN1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[[(4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is HZHPWYFTMAJJJK-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H28FN3O3/c1-12(2)7-15(21)20-9-13(17)8-14(20)10-18-3-5-19(6-4-18)11-16(22)23/h12-14H,3-11H2,1-2H3,(H,22,23)/t13-,14?/m0/s1.
What are the key properties of 2-[4-[[(4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[(4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 329.42 g/mol, XLogP of 0.67, 6 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-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 58804719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).