3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

C16H20FNO4 — CID 162422874

IUPAC3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cc2cccc(F)c2)(C(=O)O)C1
InChIInChI=1S/C16H20FNO4/c1-15(2,3)22-14(21)18-9-16(10-18,13(19)20)8-11-5-4-6-12(17)7-11/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyXEGUWLHSWBNVJN-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.69
Rot. Bonds3

About 3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (PubChem CID 162422874) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
PubChem CID162422874
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cc2cccc(F)c2)(C(=O)O)C1
InChIInChI=1S/C16H20FNO4/c1-15(2,3)22-14(21)18-9-16(10-18,13(19)20)8-11-5-4-6-12(17)7-11/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyXEGUWLHSWBNVJN-UHFFFAOYSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 124673216
tert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 162422818
tert-butyl 4-(aminomethyl)-4-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 86277812
4-[(3,5-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074210
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 124942719
1-[(3-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 65194237
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549
tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
CID 20592687
azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
CID 135322720

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (CID 162422874) is 3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(Cc2cccc(F)c2)(C(=O)O)C1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The InChIKey is XEGUWLHSWBNVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-15(2,3)22-14(21)18-9-16(10-18,13(19)20)8-11-5-4-6-12(17)7-11/h4-7H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 162422874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).