4-[[(3R,4S)-4-fluoro-1,4-dimethylpiperidin-3-yl]methyl-formylamino]-3-methylbenzoic acid

C17H23FN2O3 — CID 167107841

IUPAC4-[[(3R,4S)-4-fluoro-1,4-dimethylpiperidin-3-yl]methyl-formylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(C=O)C[C@H]1CN(C)CC[C@]1(C)F
InChIInChI=1S/C17H23FN2O3/c1-12-8-13(16(22)23)4-5-15(12)20(11-21)10-14-9-19(3)7-6-17(14,2)18/h4-5,8,11,14H,6-7,9-10H2,1-3H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyFPBNYGUWOJNPLE-PBHICJAKSA-N
MW322.38 g/mol
LogP2.34
Rot. Bonds5

About 4-[[(3R,4S)-4-fluoro-1,4-dimethylpiperidin-3-yl]methyl-formylamino]-3-methylbenzoic acid

4-[[(3R,4S)-4-fluoro-1,4-dimethylpiperidin-3-yl]methyl-formylamino]-3-methylbenzoic acid (PubChem CID 167107841) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 4-[[(3R,4S)-4-fluoro-1,4-dimethylpiperidin-3-yl]methyl-formylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(3R,4S)-4-fluoro-1,4-dimethylpiperidin-3-yl]methyl-formylamino]-3-methylbenzoic acid
PubChem CID167107841
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name4-[[(3R,4S)-4-fluoro-1,4-dimethylpiperidin-3-yl]methyl-formylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(C=O)C[C@H]1CN(C)CC[C@]1(C)F
InChIInChI=1S/C17H23FN2O3/c1-12-8-13(16(22)23)4-5-15(12)20(11-21)10-14-9-19(3)7-6-17(14,2)18/h4-5,8,11,14H,6-7,9-10H2,1-3H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyFPBNYGUWOJNPLE-PBHICJAKSA-N
XLogP2.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-4-fluoro-1,4-dimethylpiperidin-3-yl]methyl-formylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[(3R,4S)-4-fluoro-1,4-dimethylpiperidin-3-yl]methyl-formylamino]-3-methylbenzoic acid (CID 167107841) is 4-[[(3R,4S)-4-fluoro-1,4-dimethylpiperidin-3-yl]methyl-formylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[(3R,4S)-4-fluoro-1,4-dimethylpiperidin-3-yl]methyl-formylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[(3R,4S)-4-fluoro-1,4-dimethylpiperidin-3-yl]methyl-formylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N(C=O)C[C@H]1CN(C)CC[C@]1(C)F.
What is the InChIKey of 4-[[(3R,4S)-4-fluoro-1,4-dimethylpiperidin-3-yl]methyl-formylamino]-3-methylbenzoic acid?
The InChIKey is FPBNYGUWOJNPLE-PBHICJAKSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-12-8-13(16(22)23)4-5-15(12)20(11-21)10-14-9-19(3)7-6-17(14,2)18/h4-5,8,11,14H,6-7,9-10H2,1-3H3,(H,22,23)/t14-,17+/m1/s1.
What are the key properties of 4-[[(3R,4S)-4-fluoro-1,4-dimethylpiperidin-3-yl]methyl-formylamino]-3-methylbenzoic acid?
4-[[(3R,4S)-4-fluoro-1,4-dimethylpiperidin-3-yl]methyl-formylamino]-3-methylbenzoic acid has a molecular weight of 322.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-4-fluoro-1,4-dimethylpiperidin-3-yl]methyl-formylamino]-3-methylbenzoic acid is sourced from PubChem (CID 167107841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).