3-[[(3S)-3-(4-bromo-2-fluorophenyl)piperidin-3-yl]amino]-3-oxopropanoic acid

C14H16BrFN2O3 — CID 69404108

IUPAC3-[[(3S)-3-(4-bromo-2-fluorophenyl)piperidin-3-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N[C@]1(c2ccc(Br)cc2F)CCCNC1
InChIInChI=1S/C14H16BrFN2O3/c15-9-2-3-10(11(16)6-9)14(4-1-5-17-8-14)18-12(19)7-13(20)21/h2-3,6,17H,1,4-5,7-8H2,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyYFKNTCWHSBRGCC-CQSZACIVSA-N
MW359.20 g/mol
LogP1.76
Rot. Bonds4

About 3-[[(3S)-3-(4-bromo-2-fluorophenyl)piperidin-3-yl]amino]-3-oxopropanoic acid

3-[[(3S)-3-(4-bromo-2-fluorophenyl)piperidin-3-yl]amino]-3-oxopropanoic acid (PubChem CID 69404108) has the molecular formula C14H16BrFN2O3 and a molecular weight of 359.20 g/mol. Its IUPAC name is 3-[[(3S)-3-(4-bromo-2-fluorophenyl)piperidin-3-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(3S)-3-(4-bromo-2-fluorophenyl)piperidin-3-yl]amino]-3-oxopropanoic acid
PubChem CID69404108
Molecular FormulaC14H16BrFN2O3
Molecular Weight359.20 g/mol
Exact Mass358.03
IUPAC Name3-[[(3S)-3-(4-bromo-2-fluorophenyl)piperidin-3-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N[C@]1(c2ccc(Br)cc2F)CCCNC1
InChIInChI=1S/C14H16BrFN2O3/c15-9-2-3-10(11(16)6-9)14(4-1-5-17-8-14)18-12(19)7-13(20)21/h2-3,6,17H,1,4-5,7-8H2,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyYFKNTCWHSBRGCC-CQSZACIVSA-N
XLogP1.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-(4-bromo-2-fluorophenyl)piperidin-3-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[(3S)-3-(4-bromo-2-fluorophenyl)piperidin-3-yl]amino]-3-oxopropanoic acid (CID 69404108) is 3-[[(3S)-3-(4-bromo-2-fluorophenyl)piperidin-3-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(3S)-3-(4-bromo-2-fluorophenyl)piperidin-3-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(3S)-3-(4-bromo-2-fluorophenyl)piperidin-3-yl]amino]-3-oxopropanoic acid is O=C(O)CC(=O)N[C@]1(c2ccc(Br)cc2F)CCCNC1.
What is the InChIKey of 3-[[(3S)-3-(4-bromo-2-fluorophenyl)piperidin-3-yl]amino]-3-oxopropanoic acid?
The InChIKey is YFKNTCWHSBRGCC-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16BrFN2O3/c15-9-2-3-10(11(16)6-9)14(4-1-5-17-8-14)18-12(19)7-13(20)21/h2-3,6,17H,1,4-5,7-8H2,(H,18,19)(H,20,21)/t14-/m1/s1.
What are the key properties of 3-[[(3S)-3-(4-bromo-2-fluorophenyl)piperidin-3-yl]amino]-3-oxopropanoic acid?
3-[[(3S)-3-(4-bromo-2-fluorophenyl)piperidin-3-yl]amino]-3-oxopropanoic acid has a molecular weight of 359.20 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-(4-bromo-2-fluorophenyl)piperidin-3-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 69404108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).