tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate

C19H20N2O5 — CID 10450911

IUPACtert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O5/c1-19(2,3)26-18(23)20(13-14-7-5-4-6-8-14)17(22)15-9-11-16(12-10-15)21(24)25/h4-12H,13H2,1-3H3
InChIKeyKTKSCLMSEFUXHB-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.17
Rot. Bonds4

About tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate

tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate (PubChem CID 10450911) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate
PubChem CID10450911
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Nametert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O5/c1-19(2,3)26-18(23)20(13-14-7-5-4-6-8-14)17(22)15-9-11-16(12-10-15)21(24)25/h4-12H,13H2,1-3H3
InChIKeyKTKSCLMSEFUXHB-UHFFFAOYSA-N
XLogP4.17
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-benzyl-N-(4-nitrobenzoyl)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-benzyl-N-(4-chlorobenzoyl)carbamate
CID 91938097
tert-butyl N-benzyl-N-(naphthalene-2-carbonyl)carbamate
CID 101149303
N-benzyl-N-[1-(4-nitrophenyl)ethenyl]acetamide
CID 176893369
tert-butyl N-benzyl-N-(pyridine-3-carbonyl)carbamate
CID 101149304
(4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate
CID 11729363
tert-butyl N-benzyl-N-(1-phenylethenyl)carbamate
CID 15514558
[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate
CID 25146806
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
tert-butyl N-[benzoyl(benzyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 12030176
(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid
CID 121003968
N-ethyl-4-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 101069481
tert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate
CID 170993459

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate (CID 10450911) is tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate?
The InChIKey is KTKSCLMSEFUXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-19(2,3)26-18(23)20(13-14-7-5-4-6-8-14)17(22)15-9-11-16(12-10-15)21(24)25/h4-12H,13H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate?
tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate has a molecular weight of 356.38 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate is sourced from PubChem (CID 10450911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).