tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate

C19H23NO5 — CID 162407259

IUPACtert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2ccc3c(c2)COC3=O)CC1
InChIInChI=1S/C19H23NO5/c1-19(2,3)25-18(23)20-8-6-12(7-9-20)16(21)13-4-5-15-14(10-13)11-24-17(15)22/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyOEIPNVSVSZIPKP-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate

tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate (PubChem CID 162407259) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate
PubChem CID162407259
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Nametert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2ccc3c(c2)COC3=O)CC1
InChIInChI=1S/C19H23NO5/c1-19(2,3)25-18(23)20-8-6-12(7-9-20)16(21)13-4-5-15-14(10-13)11-24-17(15)22/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyOEIPNVSVSZIPKP-UHFFFAOYSA-N
XLogP3.19
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
CID 171314862
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168992399
methyl 1-methyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]indole-2-carboxylate
CID 146627004
tert-butyl 4-(4-propan-2-yloxybenzoyl)piperidine-1-carboxylate
CID 154538792
tert-butyl (1S,5S,6R)-5-[(1-oxo-3H-2-benzofuran-5-yl)oxy]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 166591950
tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 122620225
tert-butyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)piperidine-1-carboxylate
CID 118368252
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
tert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate
CID 170729636
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate (CID 162407259) is tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)c2ccc3c(c2)COC3=O)CC1.
What is the InChIKey of tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate?
The InChIKey is OEIPNVSVSZIPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-19(2,3)25-18(23)20-8-6-12(7-9-20)16(21)13-4-5-15-14(10-13)11-24-17(15)22/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate?
tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-oxo-3H-2-benzofuran-5-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 162407259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).