(2S)-2-[(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidin-1-yl]-3-methylbutanoic acid

C16H28FNO3 — CID 178086464

IUPAC(2S)-2-[(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1CCC[C@@H]1[C@](C)(F)C1CCOCC1
InChIInChI=1S/C16H28FNO3/c1-11(2)14(15(19)20)18-8-4-5-13(18)16(3,17)12-6-9-21-10-7-12/h11-14H,4-10H2,1-3H3,(H,19,20)/t13-,14+,16-/m1/s1
InChIKeyGRSLHRFECHNAJO-IJEWVQPXSA-N
MW301.40 g/mol
LogP2.71
Rot. Bonds5

About (2S)-2-[(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidin-1-yl]-3-methylbutanoic acid

(2S)-2-[(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 178086464) has the molecular formula C16H28FNO3 and a molecular weight of 301.40 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID178086464
Molecular FormulaC16H28FNO3
Molecular Weight301.40 g/mol
Exact Mass301.21
IUPAC Name(2S)-2-[(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1CCC[C@@H]1[C@](C)(F)C1CCOCC1
InChIInChI=1S/C16H28FNO3/c1-11(2)14(15(19)20)18-8-4-5-13(18)16(3,17)12-6-9-21-10-7-12/h11-14H,4-10H2,1-3H3,(H,19,20)/t13-,14+,16-/m1/s1
InChIKeyGRSLHRFECHNAJO-IJEWVQPXSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidin-1-yl]-3-methylbutanoic acid (CID 178086464) is (2S)-2-[(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidin-1-yl]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N1CCC[C@@H]1[C@](C)(F)C1CCOCC1.
What is the InChIKey of (2S)-2-[(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is GRSLHRFECHNAJO-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H28FNO3/c1-11(2)14(15(19)20)18-8-4-5-13(18)16(3,17)12-6-9-21-10-7-12/h11-14H,4-10H2,1-3H3,(H,19,20)/t13-,14+,16-/m1/s1.
What are the key properties of (2S)-2-[(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidin-1-yl]-3-methylbutanoic acid?
(2S)-2-[(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 301.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-[(1R)-1-fluoro-1-(oxan-4-yl)ethyl]pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 178086464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).