tert-butyl 4-(2,3-dimethoxybenzoyl)piperidine-1-carboxylate;4-(2,3-dimethoxyphenyl)piperidine-4-carbaldehyde

C33H46N2O8 — CID 86585529

IUPACtert-butyl 4-(2,3-dimethoxybenzoyl)piperidine-1-carboxylate;4-(2,3-dimethoxyphenyl)piperidine-4-carbaldehyde
SMILESCOc1cccc(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1OC.COc1cccc(C2(C=O)CCNCC2)c1OC
InChIInChI=1S/C19H27NO5.C14H19NO3/c1-19(2,3)25-18(22)20-11-9-13(10-12-20)16(21)14-7-6-8-15(23-4)17(14)24-5;1-17-12-5-3-4-11(13(12)18-2)14(10-16)6-8-15-9-7-14/h6-8,13H,9-12H2,1-5H3;3-5,10,15H,6-9H2,1-2H3
InChIKeyTYCGAXUYSAWMNB-UHFFFAOYSA-N
MW598.74 g/mol
LogP5.06
Rot. Bonds8

About tert-butyl 4-(2,3-dimethoxybenzoyl)piperidine-1-carboxylate;4-(2,3-dimethoxyphenyl)piperidine-4-carbaldehyde

tert-butyl 4-(2,3-dimethoxybenzoyl)piperidine-1-carboxylate;4-(2,3-dimethoxyphenyl)piperidine-4-carbaldehyde (PubChem CID 86585529) has the molecular formula C33H46N2O8 and a molecular weight of 598.74 g/mol. Its IUPAC name is tert-butyl 4-(2,3-dimethoxybenzoyl)piperidine-1-carboxylate;4-(2,3-dimethoxyphenyl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Nametert-butyl 4-(2,3-dimethoxybenzoyl)piperidine-1-carboxylate;4-(2,3-dimethoxyphenyl)piperidine-4-carbaldehyde
PubChem CID86585529
Molecular FormulaC33H46N2O8
Molecular Weight598.74 g/mol
Exact Mass598.33
IUPAC Nametert-butyl 4-(2,3-dimethoxybenzoyl)piperidine-1-carboxylate;4-(2,3-dimethoxyphenyl)piperidine-4-carbaldehyde
SMILESCOc1cccc(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1OC.COc1cccc(C2(C=O)CCNCC2)c1OC
InChIInChI=1S/C19H27NO5.C14H19NO3/c1-19(2,3)25-18(22)20-11-9-13(10-12-20)16(21)14-7-6-8-15(23-4)17(14)24-5;1-17-12-5-3-4-11(13(12)18-2)14(10-16)6-8-15-9-7-14/h6-8,13H,9-12H2,1-5H3;3-5,10,15H,6-9H2,1-2H3
InChIKeyTYCGAXUYSAWMNB-UHFFFAOYSA-N
XLogP5.06
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-fluoro-3-methoxybenzoyl)piperidine-1-carboxylate
CID 58817684
(2,3-dimethoxyphenyl)-piperidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 46781364
tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58817540
tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 172648076
tert-butyl 3-(2-methoxybenzoyl)piperidine-1-carboxylate
CID 122200687
1-O-tert-butyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924019
tert-butyl 4-[(2-ethoxycarbonyl-6-methoxyphenoxy)methyl]piperidine-1-carboxylate
CID 141098880
tert-butyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 9034002
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
(2-methoxyphenyl)-piperidin-4-ylmethanone
CID 20613843
tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
1-O-tert-butyl 4-O-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,3-dimethoxybenzoyl)piperidine-1-carboxylate;4-(2,3-dimethoxyphenyl)piperidine-4-carbaldehyde?
The IUPAC name of tert-butyl 4-(2,3-dimethoxybenzoyl)piperidine-1-carboxylate;4-(2,3-dimethoxyphenyl)piperidine-4-carbaldehyde (CID 86585529) is tert-butyl 4-(2,3-dimethoxybenzoyl)piperidine-1-carboxylate;4-(2,3-dimethoxyphenyl)piperidine-4-carbaldehyde.
What is the SMILES notation for tert-butyl 4-(2,3-dimethoxybenzoyl)piperidine-1-carboxylate;4-(2,3-dimethoxyphenyl)piperidine-4-carbaldehyde?
The canonical SMILES for tert-butyl 4-(2,3-dimethoxybenzoyl)piperidine-1-carboxylate;4-(2,3-dimethoxyphenyl)piperidine-4-carbaldehyde is COc1cccc(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1OC.COc1cccc(C2(C=O)CCNCC2)c1OC.
What is the InChIKey of tert-butyl 4-(2,3-dimethoxybenzoyl)piperidine-1-carboxylate;4-(2,3-dimethoxyphenyl)piperidine-4-carbaldehyde?
The InChIKey is TYCGAXUYSAWMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5.C14H19NO3/c1-19(2,3)25-18(22)20-11-9-13(10-12-20)16(21)14-7-6-8-15(23-4)17(14)24-5;1-17-12-5-3-4-11(13(12)18-2)14(10-16)6-8-15-9-7-14/h6-8,13H,9-12H2,1-5H3;3-5,10,15H,6-9H2,1-2H3.
What are the key properties of tert-butyl 4-(2,3-dimethoxybenzoyl)piperidine-1-carboxylate;4-(2,3-dimethoxyphenyl)piperidine-4-carbaldehyde?
tert-butyl 4-(2,3-dimethoxybenzoyl)piperidine-1-carboxylate;4-(2,3-dimethoxyphenyl)piperidine-4-carbaldehyde has a molecular weight of 598.74 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,3-dimethoxybenzoyl)piperidine-1-carboxylate;4-(2,3-dimethoxyphenyl)piperidine-4-carbaldehyde is sourced from PubChem (CID 86585529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).