tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate

C16H19N3O7 — CID 130434410

IUPACtert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H19N3O7/c1-16(2,3)26-15(22)18-8-11(9-18)17-14(21)25-13(20)10-4-6-12(7-5-10)19(23)24/h4-7,11H,8-9H2,1-3H3,(H,17,21)
InChIKeyCYSFGKVVVWVRGP-UHFFFAOYSA-N
MW365.34 g/mol
LogP2.08
Rot. Bonds3

About tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate

tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate (PubChem CID 130434410) has the molecular formula C16H19N3O7 and a molecular weight of 365.34 g/mol. Its IUPAC name is tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate
PubChem CID130434410
Molecular FormulaC16H19N3O7
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Nametert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H19N3O7/c1-16(2,3)26-15(22)18-8-11(9-18)17-14(21)25-13(20)10-4-6-12(7-5-10)19(23)24/h4-7,11H,8-9H2,1-3H3,(H,17,21)
InChIKeyCYSFGKVVVWVRGP-UHFFFAOYSA-N
XLogP2.08
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-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 (3R,4R)-3-methyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 67314288
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
CID 124908108
tert-butyl 3-[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465430
tert-butyl 6-(4-nitrophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 119054642
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
CID 166143206
[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate
CID 176816511
tert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 123461260
tert-butyl (2R,5S)-2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652880
tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652660

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate (CID 130434410) is tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)OC(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate?
The InChIKey is CYSFGKVVVWVRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O7/c1-16(2,3)26-15(22)18-8-11(9-18)17-14(21)25-13(20)10-4-6-12(7-5-10)19(23)24/h4-7,11H,8-9H2,1-3H3,(H,17,21).
What are the key properties of tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate?
tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate has a molecular weight of 365.34 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate is sourced from PubChem (CID 130434410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).