tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate

C15H21N3O4 — CID 103748376

IUPACtert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
SMILESCc1ccc([N+](=O)[O-])c(NC2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C15H21N3O4/c1-10-5-6-13(18(20)21)12(7-10)16-11-8-17(9-11)14(19)22-15(2,3)4/h5-7,11,16H,8-9H2,1-4H3
InChIKeyMPSFOWXFDFYIDP-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.93
Rot. Bonds3

About tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate

tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate (PubChem CID 103748376) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
PubChem CID103748376
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Nametert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
SMILESCc1ccc([N+](=O)[O-])c(NC2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C15H21N3O4/c1-10-5-6-13(18(20)21)12(7-10)16-11-8-17(9-11)14(19)22-15(2,3)4/h5-7,11,16H,8-9H2,1-4H3
InChIKeyMPSFOWXFDFYIDP-UHFFFAOYSA-N
XLogP2.93
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
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'}

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Related Compounds

tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
CID 63303129
tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate
CID 67126474
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate
CID 163265307
4-(5-methyl-2-nitroanilino)piperidine-1-carboxamide
CID 115912396
tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
CID 66877331
tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 90358991
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate
CID 123572955
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate (CID 103748376) is tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate is Cc1ccc([N+](=O)[O-])c(NC2CN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate?
The InChIKey is MPSFOWXFDFYIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-10-5-6-13(18(20)21)12(7-10)16-11-8-17(9-11)14(19)22-15(2,3)4/h5-7,11,16H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate?
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate is sourced from PubChem (CID 103748376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).