tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate

C28H34ClN3O6 — CID 89099103

IUPACtert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(N3CCOCC3)ccc2C(=O)Nc2cc(Cl)ccc2C=O)CC1
InChIInChI=1S/C28H34ClN3O6/c1-28(2,3)38-27(35)32-10-8-22(9-11-32)37-25-17-21(31-12-14-36-15-13-31)6-7-23(25)26(34)30-24-16-20(29)5-4-19(24)18-33/h4-7,16-18,22H,8-15H2,1-3H3,(H,30,34)
InChIKeyJONIHFMDYWKDJZ-UHFFFAOYSA-N
MW544.05 g/mol
LogP5.02
Rot. Bonds6

About tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate (PubChem CID 89099103) has the molecular formula C28H34ClN3O6 and a molecular weight of 544.05 g/mol. Its IUPAC name is tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate
PubChem CID89099103
Molecular FormulaC28H34ClN3O6
Molecular Weight544.05 g/mol
Exact Mass543.21
IUPAC Nametert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(N3CCOCC3)ccc2C(=O)Nc2cc(Cl)ccc2C=O)CC1
InChIInChI=1S/C28H34ClN3O6/c1-28(2,3)38-27(35)32-10-8-22(9-11-32)37-25-17-21(31-12-14-36-15-13-31)6-7-23(25)26(34)30-24-16-20(29)5-4-19(24)18-33/h4-7,16-18,22H,8-15H2,1-3H3,(H,30,34)
InChIKeyJONIHFMDYWKDJZ-UHFFFAOYSA-N
XLogP5.02
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.05
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate
CID 89198653
tert-butyl 4-[5-tert-butyl-2-[[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 68532400
tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 68535476
tert-butyl 4-[4-[[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 22291050
tert-butyl 4-[5-methoxy-2-[[2-[(4-methoxybenzoyl)amino]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 91306872
tert-butyl 4-(5-hydroxy-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68532897
tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate
CID 68532666
tert-butyl 4-[4-[[2-methyl-5-(3-morpholin-4-ylanilino)phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 70194879
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid
CID 70333629
tert-butyl 4-[4-[(5-chloro-2-methoxyphenyl)carbamoyl]-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350696
tert-butyl 4-[4-morpholin-4-yl-2-(trifluoromethylsulfonyloxy)phenyl]piperazine-1-carboxylate
CID 86601817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate (CID 89099103) is tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(N3CCOCC3)ccc2C(=O)Nc2cc(Cl)ccc2C=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate?
The InChIKey is JONIHFMDYWKDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O6/c1-28(2,3)38-27(35)32-10-8-22(9-11-32)37-25-17-21(31-12-14-36-15-13-31)6-7-23(25)26(34)30-24-16-20(29)5-4-19(24)18-33/h4-7,16-18,22H,8-15H2,1-3H3,(H,30,34).
What are the key properties of tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate has a molecular weight of 544.05 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(5-chloro-2-formylphenyl)carbamoyl]-5-morpholin-4-ylphenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 89099103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).