tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate

C19H26N2O3 — CID 169094693

IUPACtert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2Cc3ccccc3C2)CC1
InChIInChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)20-10-8-14(9-11-20)17(22)21-12-15-6-4-5-7-16(15)13-21/h4-7,14H,8-13H2,1-3H3
InChIKeyWLWJLAVXEDSYJJ-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate

tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate (PubChem CID 169094693) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
PubChem CID169094693
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2Cc3ccccc3C2)CC1
InChIInChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)20-10-8-14(9-11-20)17(22)21-12-15-6-4-5-7-16(15)13-21/h4-7,14H,8-13H2,1-3H3
InChIKeyWLWJLAVXEDSYJJ-UHFFFAOYSA-N
XLogP3.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642
tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 174743869
tert-butyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 9034002
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate
CID 168859638
tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110610516
tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169157298
tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate
CID 155109001
tert-butyl 4-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]piperidine-1-carboxylate
CID 30665594
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
tert-butyl 4-[2,3-dihydro-1H-inden-1-yl(methyl)carbamoyl]piperidine-1-carboxylate
CID 42941581

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate (CID 169094693) is tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2Cc3ccccc3C2)CC1.
What is the InChIKey of tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate?
The InChIKey is WLWJLAVXEDSYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)20-10-8-14(9-11-20)17(22)21-12-15-6-4-5-7-16(15)13-21/h4-7,14H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate?
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 169094693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).