(2S)-4-(1-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C14H24FNO4 — CID 69469446

IUPAC(2S)-4-(1-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCC(F)C1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24FNO4/c1-5-6-10(15)9-7-11(12(17)18)16(8-9)13(19)20-14(2,3)4/h9-11H,5-8H2,1-4H3,(H,17,18)/t9?,10?,11-/m0/s1
InChIKeyWVRDYBWTRWBNBD-ILDUYXDCSA-N
MW289.35 g/mol
LogP2.83
Rot. Bonds4

About (2S)-4-(1-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S)-4-(1-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 69469446) has the molecular formula C14H24FNO4 and a molecular weight of 289.35 g/mol. Its IUPAC name is (2S)-4-(1-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(1-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID69469446
Molecular FormulaC14H24FNO4
Molecular Weight289.35 g/mol
Exact Mass289.17
IUPAC Name(2S)-4-(1-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCC(F)C1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24FNO4/c1-5-6-10(15)9-7-11(12(17)18)16(8-9)13(19)20-14(2,3)4/h9-11H,5-8H2,1-4H3,(H,17,18)/t9?,10?,11-/m0/s1
InChIKeyWVRDYBWTRWBNBD-ILDUYXDCSA-N
XLogP2.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-(1-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 69469446) is (2S)-4-(1-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(1-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(1-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCCC(F)C1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S)-4-(1-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WVRDYBWTRWBNBD-ILDUYXDCSA-N. The full InChI is InChI=1S/C14H24FNO4/c1-5-6-10(15)9-7-11(12(17)18)16(8-9)13(19)20-14(2,3)4/h9-11H,5-8H2,1-4H3,(H,17,18)/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-4-(1-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-4-(1-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 289.35 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69469446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).