tert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate

C20H25F2NO5 — CID 129138138

IUPACtert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2c(OC(F)F)ccc3c2OCC3=O)CC1
InChIInChI=1S/C20H25F2NO5/c1-20(2,3)28-19(25)23-8-6-12(7-9-23)10-14-16(27-18(21)22)5-4-13-15(24)11-26-17(13)14/h4-5,12,18H,6-11H2,1-3H3
InChIKeyMNNLJPDOIPTXDX-UHFFFAOYSA-N
MW397.42 g/mol
LogP4.05
Rot. Bonds4

About tert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate (PubChem CID 129138138) has the molecular formula C20H25F2NO5 and a molecular weight of 397.42 g/mol. Its IUPAC name is tert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate
PubChem CID129138138
Molecular FormulaC20H25F2NO5
Molecular Weight397.42 g/mol
Exact Mass397.17
IUPAC Nametert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2c(OC(F)F)ccc3c2OCC3=O)CC1
InChIInChI=1S/C20H25F2NO5/c1-20(2,3)28-19(25)23-8-6-12(7-9-23)10-14-16(27-18(21)22)5-4-13-15(24)11-26-17(13)14/h4-5,12,18H,6-11H2,1-3H3
InChIKeyMNNLJPDOIPTXDX-UHFFFAOYSA-N
XLogP4.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-ynyl]piperazine-1-carboxylate
CID 71278868
tert-butyl 4-[(Z)-4-(6-methoxy-3-oxo-1-benzofuran-7-yl)but-3-enyl]piperazine-1-carboxylate
CID 86682057
tert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate
CID 21093753
tert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate
CID 60596124
tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-(2-fluoro-3-hydroxypropyl)piperidine-1-carboxylate
CID 53302080
tert-butyl 4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carboxylate
CID 58578286
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 139510208
tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate
CID 121305491
tert-butyl 4-(1-fluoroethoxymethyl)piperidine-1-carboxylate
CID 134168095

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate (CID 129138138) is tert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2c(OC(F)F)ccc3c2OCC3=O)CC1.
What is the InChIKey of tert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate?
The InChIKey is MNNLJPDOIPTXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2NO5/c1-20(2,3)28-19(25)23-8-6-12(7-9-23)10-14-16(27-18(21)22)5-4-13-15(24)11-26-17(13)14/h4-5,12,18H,6-11H2,1-3H3.
What are the key properties of tert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate has a molecular weight of 397.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(difluoromethoxy)-3-oxo-1-benzofuran-7-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 129138138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).