tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate

C21H30N2O7 — CID 39966282

IUPACtert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30N2O7/c1-21(2,3)30-20(26)23-9-7-13(8-10-23)18(24)22-15-12-17(28-5)16(27-4)11-14(15)19(25)29-6/h11-13H,7-10H2,1-6H3,(H,22,24)
InChIKeyCPNPAIQWKMMSKX-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 39966282) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID39966282
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Nametert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30N2O7/c1-21(2,3)30-20(26)23-9-7-13(8-10-23)18(24)22-15-12-17(28-5)16(27-4)11-14(15)19(25)29-6/h11-13H,7-10H2,1-6H3,(H,22,24)
InChIKeyCPNPAIQWKMMSKX-UHFFFAOYSA-N
XLogP3.08
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55639950
tert-butyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 29206094
tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110424428
tert-butyl 4-[(3-fluoro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 146484876
methyl 4,5-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 45012095
methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
CID 119677781
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate
CID 16566473
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 166607251
methyl 4-(difluoromethoxy)-5-methoxy-2-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]benzoate
CID 55519935
tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate (CID 39966282) is tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is CPNPAIQWKMMSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-21(2,3)30-20(26)23-9-7-13(8-10-23)18(24)22-15-12-17(28-5)16(27-4)11-14(15)19(25)29-6/h11-13H,7-10H2,1-6H3,(H,22,24).
What are the key properties of tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 39966282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).