tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate

C19H26ClFN2O5 — CID 139517661

IUPACtert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate
SMILESCOC1CN(C(=O)OC(C)(C)C)CCC1NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C19H26ClFN2O5/c1-19(2,3)28-18(25)23-8-7-15(16(10-23)26-4)22-17(24)11-27-12-5-6-13(20)14(21)9-12/h5-6,9,15-16H,7-8,10-11H2,1-4H3,(H,22,24)
InChIKeyOLPQZINBPONOBH-UHFFFAOYSA-N
MW416.88 g/mol
LogP3.00
Rot. Bonds5

About tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate

tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate (PubChem CID 139517661) has the molecular formula C19H26ClFN2O5 and a molecular weight of 416.88 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate
PubChem CID139517661
Molecular FormulaC19H26ClFN2O5
Molecular Weight416.88 g/mol
Exact Mass416.15
IUPAC Nametert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate
SMILESCOC1CN(C(=O)OC(C)(C)C)CCC1NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C19H26ClFN2O5/c1-19(2,3)28-18(25)23-8-7-15(16(10-23)26-4)22-17(24)11-27-12-5-6-13(20)14(21)9-12/h5-6,9,15-16H,7-8,10-11H2,1-4H3,(H,22,24)
InChIKeyOLPQZINBPONOBH-UHFFFAOYSA-N
XLogP3.00
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate
CID 155069109
tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate
CID 131733492
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
2-(3-chloro-4-fluorophenoxy)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]acetamide
CID 122564214
tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate
CID 175510815
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 175746243
tert-butyl (2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 163263486
(1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166681175
tert-butyl 3-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]piperidine-1-carboxylate
CID 161470649
tert-butyl 3-methoxy-4-(methylamino)piperidine-1-carboxylate
CID 130156406
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 163263530

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate (CID 139517661) is tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate is COC1CN(C(=O)OC(C)(C)C)CCC1NC(=O)COc1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate?
The InChIKey is OLPQZINBPONOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN2O5/c1-19(2,3)28-18(25)23-8-7-15(16(10-23)26-4)22-17(24)11-27-12-5-6-13(20)14(21)9-12/h5-6,9,15-16H,7-8,10-11H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate?
tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate has a molecular weight of 416.88 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 139517661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).