(2R)-2-(3-chloro-4-fluorophenyl)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]acetic acid

C17H22ClFN2O3 — CID 97270497

IUPAC(2R)-2-(3-chloro-4-fluorophenyl)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]acetic acid
SMILESCCN1CCC(CC(=O)N[C@@H](C(=O)O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H22ClFN2O3/c1-2-21-7-5-11(6-8-21)9-15(22)20-16(17(23)24)12-3-4-14(19)13(18)10-12/h3-4,10-11,16H,2,5-9H2,1H3,(H,20,22)(H,23,24)/t16-/m1/s1
InChIKeyANMZODKVLJKXEF-MRXNPFEDSA-N
MW356.83 g/mol
LogP2.84
Rot. Bonds6

About (2R)-2-(3-chloro-4-fluorophenyl)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]acetic acid

(2R)-2-(3-chloro-4-fluorophenyl)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]acetic acid (PubChem CID 97270497) has the molecular formula C17H22ClFN2O3 and a molecular weight of 356.83 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-fluorophenyl)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-fluorophenyl)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]acetic acid
PubChem CID97270497
Molecular FormulaC17H22ClFN2O3
Molecular Weight356.83 g/mol
Exact Mass356.13
IUPAC Name(2R)-2-(3-chloro-4-fluorophenyl)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]acetic acid
SMILESCCN1CCC(CC(=O)N[C@@H](C(=O)O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H22ClFN2O3/c1-2-21-7-5-11(6-8-21)9-15(22)20-16(17(23)24)12-3-4-14(19)13(18)10-12/h3-4,10-11,16H,2,5-9H2,1H3,(H,20,22)(H,23,24)/t16-/m1/s1
InChIKeyANMZODKVLJKXEF-MRXNPFEDSA-N
XLogP2.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-fluorophenyl)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]acetic acid?
The IUPAC name of (2R)-2-(3-chloro-4-fluorophenyl)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]acetic acid (CID 97270497) is (2R)-2-(3-chloro-4-fluorophenyl)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]acetic acid.
What is the SMILES notation for (2R)-2-(3-chloro-4-fluorophenyl)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]acetic acid?
The canonical SMILES for (2R)-2-(3-chloro-4-fluorophenyl)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]acetic acid is CCN1CCC(CC(=O)N[C@@H](C(=O)O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of (2R)-2-(3-chloro-4-fluorophenyl)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]acetic acid?
The InChIKey is ANMZODKVLJKXEF-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22ClFN2O3/c1-2-21-7-5-11(6-8-21)9-15(22)20-16(17(23)24)12-3-4-14(19)13(18)10-12/h3-4,10-11,16H,2,5-9H2,1H3,(H,20,22)(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-fluorophenyl)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]acetic acid?
(2R)-2-(3-chloro-4-fluorophenyl)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]acetic acid has a molecular weight of 356.83 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-fluorophenyl)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 97270497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).