2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid

C21H28ClFN2O6 — CID 142098623

IUPAC2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid
SMILESCN1CCCCC1C(=O)NC(CC(=O)O)C(=O)CF.O=COCCc1ccccc1Cl
InChIInChI=1S/C12H19FN2O4.C9H9ClO2/c1-15-5-3-2-4-9(15)12(19)14-8(6-11(17)18)10(16)7-13;10-9-4-2-1-3-8(9)5-6-12-7-11/h8-9H,2-7H2,1H3,(H,14,19)(H,17,18);1-4,7H,5-6H2
InChIKeyRHZSKXPKJRFRNY-UHFFFAOYSA-N
MW458.91 g/mol
LogP2.02
Rot. Bonds10

About 2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid

2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid (PubChem CID 142098623) has the molecular formula C21H28ClFN2O6 and a molecular weight of 458.91 g/mol. Its IUPAC name is 2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid
PubChem CID142098623
Molecular FormulaC21H28ClFN2O6
Molecular Weight458.91 g/mol
Exact Mass458.16
IUPAC Name2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid
SMILESCN1CCCCC1C(=O)NC(CC(=O)O)C(=O)CF.O=COCCc1ccccc1Cl
InChIInChI=1S/C12H19FN2O4.C9H9ClO2/c1-15-5-3-2-4-9(15)12(19)14-8(6-11(17)18)10(16)7-13;10-9-4-2-1-3-8(9)5-6-12-7-11/h8-9H,2-7H2,1H3,(H,14,19)(H,17,18);1-4,7H,5-6H2
InChIKeyRHZSKXPKJRFRNY-UHFFFAOYSA-N
XLogP2.02
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid
CID 91038950
N-[(2-chlorophenyl)methyl]-1-methylpiperidine-2-carboxamide
CID 110851383
3-[[1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 23577020
3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 59553505
3-[[(2S)-1-(2-chlorophenothiazine-10-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 59769188
5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid
CID 10201924
3-[[1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocine-12-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 142124989
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
CID 67029622
ethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole
CID 142088482
(3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate
CID 10163418
(2S)-N-[(2R)-3-(2-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
CID 69188853
tert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate
CID 87844420

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid?
The IUPAC name of 2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid (CID 142098623) is 2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid.
What is the SMILES notation for 2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid?
The canonical SMILES for 2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid is CN1CCCCC1C(=O)NC(CC(=O)O)C(=O)CF.O=COCCc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid?
The InChIKey is RHZSKXPKJRFRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O4.C9H9ClO2/c1-15-5-3-2-4-9(15)12(19)14-8(6-11(17)18)10(16)7-13;10-9-4-2-1-3-8(9)5-6-12-7-11/h8-9H,2-7H2,1H3,(H,14,19)(H,17,18);1-4,7H,5-6H2.
What are the key properties of 2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid?
2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid has a molecular weight of 458.91 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid is sourced from PubChem (CID 142098623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).