tert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

C35H48BN3O7 — CID 159624910

IUPACtert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cn1C.CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H22N2O3.C17H26BNO4/c1-12(21)16-10-14(11-20(16)5)13-6-8-15(9-7-13)19-17(22)23-18(2,3)4;1-15(2,3)21-14(20)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18/h6-11H,1-5H3,(H,19,22);8-11H,1-7H3,(H,19,20)
InChIKeyMOJCKQJJOUYECY-UHFFFAOYSA-N
MW633.60 g/mol
LogP7.57
Rot. Bonds5

About tert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

tert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 159624910) has the molecular formula C35H48BN3O7 and a molecular weight of 633.60 g/mol. Its IUPAC name is tert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
PubChem CID159624910
Molecular FormulaC35H48BN3O7
Molecular Weight633.60 g/mol
Exact Mass633.36
IUPAC Nametert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cn1C.CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H22N2O3.C17H26BNO4/c1-12(21)16-10-14(11-20(16)5)13-6-8-15(9-7-13)19-17(22)23-18(2,3)4;1-15(2,3)21-14(20)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18/h6-11H,1-5H3,(H,19,22);8-11H,1-7H3,(H,19,20)
InChIKeyMOJCKQJJOUYECY-UHFFFAOYSA-N
XLogP7.57
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.60
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]phenyl]carbamate
CID 166116802
bis(1-(4-bromo-1-methylpyrrol-2-yl)ethanone);1-(4-bromo-1-methylpyrrol-2-yl)-2-hydroxyethanone;tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;1-methylpyrrole
CID 161293302
tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate
CID 139573166
2,2-dimethyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 70976320
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 57416500
prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate
CID 162489070
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 10344222
tert-butyl N-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 142561711
tert-butyl N-[4-[5-(2-hydroxyacetyl)-1-methylpyrrol-3-yl]phenyl]carbamate;methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate;methyl 4-[4-[2-[4-(4-aminophenyl)-1-methylpyrrol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 158682932
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate
CID 142617320
tert-butyl N-[3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]phenyl]carbamate
CID 134689613

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 159624910) is tert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is CC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cn1C.CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of tert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The InChIKey is MOJCKQJJOUYECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3.C17H26BNO4/c1-12(21)16-10-14(11-20(16)5)13-6-8-15(9-7-13)19-17(22)23-18(2,3)4;1-15(2,3)21-14(20)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18/h6-11H,1-5H3,(H,19,22);8-11H,1-7H3,(H,19,20).
What are the key properties of tert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
tert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 633.60 g/mol, XLogP of 7.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 159624910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).