tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate

C16H22N2O5 — CID 158998230

IUPACtert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
SMILESCOc1cc(CC2CN(C(=O)OC(C)(C)C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(19)17-9-12(10-17)7-11-5-6-13(18(20)21)14(8-11)22-4/h5-6,8,12H,7,9-10H2,1-4H3
InChIKeyUWWULKUBPIPSCH-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate (PubChem CID 158998230) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
PubChem CID158998230
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nametert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
SMILESCOc1cc(CC2CN(C(=O)OC(C)(C)C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(19)17-9-12(10-17)7-11-5-6-13(18(20)21)14(8-11)22-4/h5-6,8,12H,7,9-10H2,1-4H3
InChIKeyUWWULKUBPIPSCH-UHFFFAOYSA-N
XLogP3.01
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.01
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'}

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Related Compounds

tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
tert-butyl 4-[4-[[[1-chloro-2-(3-methoxy-4-nitrophenyl)ethyl]amino]methyl]phenyl]piperazine-1-carboxylate
CID 67467856
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 134248212
tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate
CID 178092530
tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate
CID 90376661
tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate
CID 164853522
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
tert-butyl (2S)-2-[(4-nitro-3-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 154942313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate (CID 158998230) is tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate is COc1cc(CC2CN(C(=O)OC(C)(C)C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate?
The InChIKey is UWWULKUBPIPSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-16(2,3)23-15(19)17-9-12(10-17)7-11-5-6-13(18(20)21)14(8-11)22-4/h5-6,8,12H,7,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 158998230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).