tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate

C15H19N3O5 — CID 123502017

IUPACtert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(C=CC(=O)NO)cc1
InChIInChI=1S/C15H19N3O5/c1-15(2,3)23-14(21)17-16-13(20)11-7-4-10(5-8-11)6-9-12(19)18-22/h4-9,22H,1-3H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyVGRMWNFCYPJMQR-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.37
Rot. Bonds3

About tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate

tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate (PubChem CID 123502017) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate
PubChem CID123502017
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Nametert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(C=CC(=O)NO)cc1
InChIInChI=1S/C15H19N3O5/c1-15(2,3)23-14(21)17-16-13(20)11-7-4-10(5-8-11)6-9-12(19)18-22/h4-9,22H,1-3H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyVGRMWNFCYPJMQR-UHFFFAOYSA-N
XLogP1.37
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]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-(trifluoromethyl)benzoyl]amino]carbamate
CID 11449558
4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 923514
tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate
CID 139291338
N'-[(E)-3-(4-bromophenyl)prop-2-enoyl]-4-(diethylamino)benzohydrazide
CID 9155917
4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 17195607
methyl N-[3-(4-methoxyphenyl)prop-2-enoylamino]carbamate
CID 3316447
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
methyl N-[(4-bromobenzoyl)amino]carbamate
CID 54790998
tert-butyl N-[(6-chloropyridine-3-carbonyl)amino]carbamate
CID 16654125
N-hydroxy-3-(4-propanoylphenyl)prop-2-enamide
CID 141299879
4-chloro-N'-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]benzohydrazide
CID 2741847
methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate
CID 21406094

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate (CID 123502017) is tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate is CC(C)(C)OC(=O)NNC(=O)c1ccc(C=CC(=O)NO)cc1.
What is the InChIKey of tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate?
The InChIKey is VGRMWNFCYPJMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-15(2,3)23-14(21)17-16-13(20)11-7-4-10(5-8-11)6-9-12(19)18-22/h4-9,22H,1-3H3,(H,16,20)(H,17,21)(H,18,19).
What are the key properties of tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate?
tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate has a molecular weight of 321.33 g/mol, XLogP of 1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate is sourced from PubChem (CID 123502017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).