tert-butyl N-[2-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

C28H39BN2O7 — CID 156828897

IUPACtert-butyl N-[2-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
SMILESCOc1cc(C(=O)N2CC3CCC2C3NC(=O)OC(C)(C)C)cc2oc(B3OC(C)(C)C(C)(C)O3)c(C)c12
InChIInChI=1S/C28H39BN2O7/c1-15-21-19(34-9)12-17(13-20(21)35-23(15)29-37-27(5,6)28(7,8)38-29)24(32)31-14-16-10-11-18(31)22(16)30-25(33)36-26(2,3)4/h12-13,16,18,22H,10-11,14H2,1-9H3,(H,30,33)
InChIKeyDJNHBHVZFHXCRQ-UHFFFAOYSA-N
MW526.44 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl N-[2-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

tert-butyl N-[2-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (PubChem CID 156828897) has the molecular formula C28H39BN2O7 and a molecular weight of 526.44 g/mol. Its IUPAC name is tert-butyl N-[2-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
PubChem CID156828897
Molecular FormulaC28H39BN2O7
Molecular Weight526.44 g/mol
Exact Mass526.29
IUPAC Nametert-butyl N-[2-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
SMILESCOc1cc(C(=O)N2CC3CCC2C3NC(=O)OC(C)(C)C)cc2oc(B3OC(C)(C)C(C)(C)O3)c(C)c12
InChIInChI=1S/C28H39BN2O7/c1-15-21-19(34-9)12-17(13-20(21)35-23(15)29-37-27(5,6)28(7,8)38-29)24(32)31-14-16-10-11-18(31)22(16)30-25(33)36-26(2,3)4/h12-13,16,18,22H,10-11,14H2,1-9H3,(H,30,33)
InChIKeyDJNHBHVZFHXCRQ-UHFFFAOYSA-N
XLogP4.18
TPSA99.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate 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 N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
CID 156829142
[2-[6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 156829125
tert-butyl N-[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 140875269
[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 166720356
tert-butyl N-[(3S)-1-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate
CID 176731589
tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
CID 153402148
tert-butyl N-[3-(2-methyl-1,3-thiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216742
benzyl 3-[[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]azetidine-1-carboxylate
CID 146346117
tert-butyl N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736285
tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216670
tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate
CID 164585672
[(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone
CID 174067630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (CID 156828897) is tert-butyl N-[2-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is COc1cc(C(=O)N2CC3CCC2C3NC(=O)OC(C)(C)C)cc2oc(B3OC(C)(C)C(C)(C)O3)c(C)c12.
What is the InChIKey of tert-butyl N-[2-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?
The InChIKey is DJNHBHVZFHXCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39BN2O7/c1-15-21-19(34-9)12-17(13-20(21)35-23(15)29-37-27(5,6)28(7,8)38-29)24(32)31-14-16-10-11-18(31)22(16)30-25(33)36-26(2,3)4/h12-13,16,18,22H,10-11,14H2,1-9H3,(H,30,33).
What are the key properties of tert-butyl N-[2-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?
tert-butyl N-[2-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate has a molecular weight of 526.44 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is sourced from PubChem (CID 156828897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).