tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate

C20H29N3O4 — CID 177238824

IUPACtert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1cc2c(cc1NC(=O)N1CCCCC1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H29N3O4/c1-20(2,3)27-19(25)23-12-14-10-16(17(26-4)11-15(14)13-23)21-18(24)22-8-6-5-7-9-22/h10-11H,5-9,12-13H2,1-4H3,(H,21,24)
InChIKeyCNEFDXXPGZIRJY-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.96
Rot. Bonds2

About tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 177238824) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
PubChem CID177238824
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1cc2c(cc1NC(=O)N1CCCCC1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H29N3O4/c1-20(2,3)27-19(25)23-12-14-10-16(17(26-4)11-15(14)13-23)21-18(24)22-8-6-5-7-9-22/h10-11H,5-9,12-13H2,1-4H3,(H,21,24)
InChIKeyCNEFDXXPGZIRJY-UHFFFAOYSA-N
XLogP3.96
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 165141588
tert-butyl 5-formamido-6-methoxy-1,3-dihydroisoindole-2-carboxylate;ethane;1-methylimidazole
CID 177238633
tert-butyl 5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 177239052
N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]azocane-1-carboxamide
CID 71935966
tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55639950
1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087120
N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide
CID 104848512
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 5-(3-hydroxy-3-methyl-2-oxopiperidin-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 177238959
tert-butyl 4-[(2-methoxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 29206094
tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 153322492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate (CID 177238824) is tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate is COc1cc2c(cc1NC(=O)N1CCCCC1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is CNEFDXXPGZIRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-20(2,3)27-19(25)23-12-14-10-16(17(26-4)11-15(14)13-23)21-18(24)22-8-6-5-7-9-22/h10-11H,5-9,12-13H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 177238824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).