tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate

C24H35N3O6 — CID 55639950

IUPACtert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCOc1cc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c(C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C24H35N3O6/c1-24(2,3)33-23(30)27-12-8-9-16(15-27)21(28)25-18-14-20(32-5)19(31-4)13-17(18)22(29)26-10-6-7-11-26/h13-14,16H,6-12,15H2,1-5H3,(H,25,28)
InChIKeyRYKPSQJYIFDTGX-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 55639950) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID55639950
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC Nametert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCOc1cc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c(C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C24H35N3O6/c1-24(2,3)33-23(30)27-12-8-9-16(15-27)21(28)25-18-14-20(32-5)19(31-4)13-17(18)22(29)26-10-6-7-11-26/h13-14,16H,6-12,15H2,1-5H3,(H,25,28)
InChIKeyRYKPSQJYIFDTGX-UHFFFAOYSA-N
XLogP3.53
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 39966282
tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 18116301
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl 3-[(2-hydroxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84555372
4-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 55638882
tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934
tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554272
methyl 4,5-dimethoxy-2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]benzoate
CID 46404099
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
tert-butyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]piperidine-1-carboxylate
CID 84554291
tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24551284
2-(cyclopropylmethylamino)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 119711968

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate (CID 55639950) is tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate is COc1cc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c(C(=O)N2CCCC2)cc1OC.
What is the InChIKey of tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is RYKPSQJYIFDTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-24(2,3)33-23(30)27-12-8-9-16(15-27)21(28)25-18-14-20(32-5)19(31-4)13-17(18)22(29)26-10-6-7-11-26/h13-14,16H,6-12,15H2,1-5H3,(H,25,28).
What are the key properties of tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 55639950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).