3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C19H27FN2O4 — CID 170881326

IUPAC3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(N2CCCCC2)cc1F)C(=O)O
InChIInChI=1S/C19H27FN2O4/c1-19(2,3)26-18(25)21-16(17(23)24)11-13-7-8-14(12-15(13)20)22-9-5-4-6-10-22/h7-8,12,16H,4-6,9-11H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyMNJLXTSLPPFRKC-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.34
Rot. Bonds5

About 3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881326) has the molecular formula C19H27FN2O4 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881326
Molecular FormulaC19H27FN2O4
Molecular Weight366.43 g/mol
Exact Mass366.20
IUPAC Name3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(N2CCCCC2)cc1F)C(=O)O
InChIInChI=1S/C19H27FN2O4/c1-19(2,3)26-18(25)21-16(17(23)24)11-13-7-8-14(12-15(13)20)22-9-5-4-6-10-22/h7-8,12,16H,4-6,9-11H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyMNJLXTSLPPFRKC-UHFFFAOYSA-N
XLogP3.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881208
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid
CID 170882781
(2R)-3-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 56971780
(2S)-3-(2-fluoro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71445700
tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056802
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104980138
3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881562
tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 123308039
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid
CID 170880308
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 66822386

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881326) is 3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(N2CCCCC2)cc1F)C(=O)O.
What is the InChIKey of 3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is MNJLXTSLPPFRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O4/c1-19(2,3)26-18(25)21-16(17(23)24)11-13-7-8-14(12-15(13)20)22-9-5-4-6-10-22/h7-8,12,16H,4-6,9-11H2,1-3H3,(H,21,25)(H,23,24).
What are the key properties of 3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 366.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).