tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate

C21H32N2O6 — CID 18116301

IUPACtert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H32N2O6/c1-21(2,3)29-20(25)23-9-7-8-14(13-23)19(24)22-12-15-10-17(27-5)18(28-6)11-16(15)26-4/h10-11,14H,7-9,12-13H2,1-6H3,(H,22,24)
InChIKeyOHRCMVSDZGFPPM-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.98
Rot. Bonds6

About tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 18116301) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
PubChem CID18116301
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Nametert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H32N2O6/c1-21(2,3)29-20(25)23-9-7-8-14(13-23)19(24)22-12-15-10-17(27-5)18(28-6)11-16(15)26-4/h10-11,14H,7-9,12-13H2,1-6H3,(H,22,24)
InChIKeyOHRCMVSDZGFPPM-UHFFFAOYSA-N
XLogP2.98
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24551284
(3R)-1-N-phenyl-3-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1,3-dicarboxamide
CID 8532806
1-(thiophene-2-carbonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 46556807
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55639950
tert-butyl 3-(3-methylbutylcarbamoyl)piperidine-1-carboxylate
CID 43176192
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 47017638
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane
CID 161175121
tert-butyl (3R)-3-[(2-cyclopentyloxy-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate
CID 51941848
(3R)-1-acetyl-N-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 52512867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate (CID 18116301) is tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate is COc1cc(OC)c(OC)cc1CNC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is OHRCMVSDZGFPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-21(2,3)29-20(25)23-9-7-8-14(13-23)19(24)22-12-15-10-17(27-5)18(28-6)11-16(15)26-4/h10-11,14H,7-9,12-13H2,1-6H3,(H,22,24).
What are the key properties of tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 18116301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).