3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

C20H23ClF2N2O6 — CID 142275015

IUPAC3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)[C@@H]1CCCCN1C(=O)OCC1=CC(Cl)C=CC=C1F)C(=O)CF
InChIInChI=1S/C20H23ClF2N2O6/c21-13-4-3-5-14(23)12(8-13)11-31-20(30)25-7-2-1-6-16(25)19(29)24-15(9-18(27)28)17(26)10-22/h3-5,8,13,15-16H,1-2,6-7,9-11H2,(H,24,29)(H,27,28)/t13?,15?,16-/m0/s1
InChIKeyKJZLEOZIYCXURG-BCLQGDPASA-N
MW460.86 g/mol
LogP2.43
Rot. Bonds8

About 3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 142275015) has the molecular formula C20H23ClF2N2O6 and a molecular weight of 460.86 g/mol. Its IUPAC name is 3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID142275015
Molecular FormulaC20H23ClF2N2O6
Molecular Weight460.86 g/mol
Exact Mass460.12
IUPAC Name3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)[C@@H]1CCCCN1C(=O)OCC1=CC(Cl)C=CC=C1F)C(=O)CF
InChIInChI=1S/C20H23ClF2N2O6/c21-13-4-3-5-14(23)12(8-13)11-31-20(30)25-7-2-1-6-16(25)19(29)24-15(9-18(27)28)17(26)10-22/h3-5,8,13,15-16H,1-2,6-7,9-11H2,(H,24,29)(H,27,28)/t13?,15?,16-/m0/s1
InChIKeyKJZLEOZIYCXURG-BCLQGDPASA-N
XLogP2.43
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.86
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 23577020
(3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 90791601
(3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid
CID 91038950
(3,4-dichlorophenyl)methyl (2S)-2-[[1-(ethylamino)-5-fluoro-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate
CID 10163418
5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid
CID 10201924
3-[[(2S)-1-(2-chlorophenothiazine-10-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 59769188
[4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 90656785
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
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 92842574
2-(2-chlorophenyl)ethyl formate;5-fluoro-3-[(1-methylpiperidine-2-carbonyl)amino]-4-oxopentanoic acid
CID 142098623
benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 67784510

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid (CID 142275015) is 3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is O=C(O)CC(NC(=O)[C@@H]1CCCCN1C(=O)OCC1=CC(Cl)C=CC=C1F)C(=O)CF.
What is the InChIKey of 3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is KJZLEOZIYCXURG-BCLQGDPASA-N. The full InChI is InChI=1S/C20H23ClF2N2O6/c21-13-4-3-5-14(23)12(8-13)11-31-20(30)25-7-2-1-6-16(25)19(29)24-15(9-18(27)28)17(26)10-22/h3-5,8,13,15-16H,1-2,6-7,9-11H2,(H,24,29)(H,27,28)/t13?,15?,16-/m0/s1.
What are the key properties of 3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 460.86 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-[(3-chloro-7-fluorocyclohepta-1,4,6-trien-1-yl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 142275015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).