tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate

C24H30FN3O4 — CID 162720225

IUPACtert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
SMILESCOc1cc(F)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H30FN3O4/c1-15(2)16-9-7-8-10-17(16)24(13-28(14-24)22(30)32-23(3,4)5)21(29)27-18-12-26-20(25)11-19(18)31-6/h7-12,15H,13-14H2,1-6H3,(H,27,29)
InChIKeyKJGRNSVQTAVLSV-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.48
Rot. Bonds5

About tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate

tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate (PubChem CID 162720225) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
PubChem CID162720225
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Nametert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
SMILESCOc1cc(F)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H30FN3O4/c1-15(2)16-9-7-8-10-17(16)24(13-28(14-24)22(30)32-23(3,4)5)21(29)27-18-12-26-20(25)11-19(18)31-6/h7-12,15H,13-14H2,1-6H3,(H,27,29)
InChIKeyKJGRNSVQTAVLSV-UHFFFAOYSA-N
XLogP4.48
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 146265796
methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate
CID 155743614
N-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 155413280
N-(6-chloro-4-methoxy-3-pyridinyl)-3,3-dimethyl-1-(2-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 167456287
N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide
CID 155743611
tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 177211213
4-[3-[(5-bromo-3-methoxy-2-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 146265852
tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 177211062
3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid
CID 175090918
4-[3-[(6-chloro-4-ethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoic acid
CID 155413313
N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide
CID 155413358
methyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate
CID 166512734

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate (CID 162720225) is tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate is COc1cc(F)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate?
The InChIKey is KJGRNSVQTAVLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-15(2)16-9-7-8-10-17(16)24(13-28(14-24)22(30)32-23(3,4)5)21(29)27-18-12-26-20(25)11-19(18)31-6/h7-12,15H,13-14H2,1-6H3,(H,27,29).
What are the key properties of tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate?
tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate is sourced from PubChem (CID 162720225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).