tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate

C14H23N3O4 — CID 163488927

IUPACtert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)NNC(=O)C2CCC2)C1
InChIInChI=1S/C14H23N3O4/c1-14(2,3)21-13(20)17-7-10(8-17)12(19)16-15-11(18)9-5-4-6-9/h9-10H,4-8H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyCKXWJUAETLXHJS-UHFFFAOYSA-N
MW297.35 g/mol
LogP0.80
Rot. Bonds2

About tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate

tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate (PubChem CID 163488927) has the molecular formula C14H23N3O4 and a molecular weight of 297.35 g/mol. Its IUPAC name is tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate
PubChem CID163488927
Molecular FormulaC14H23N3O4
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Nametert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)NNC(=O)C2CCC2)C1
InChIInChI=1S/C14H23N3O4/c1-14(2,3)21-13(20)17-7-10(8-17)12(19)16-15-11(18)9-5-4-6-9/h9-10H,4-8H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyCKXWJUAETLXHJS-UHFFFAOYSA-N
XLogP0.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(cyclododecanecarbonylamino)carbamate
CID 175503254
tert-butyl 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666
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CID 160697119
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 3-[3-(methylcarbamoyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 20614161
tert-butyl 3-(cyclobutylamino)azetidine-1-carboxylate
CID 53484509
tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate
CID 90228983
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl (3R,4S)-3-[(5-chlorocyclononanecarbonyl)amino]-4-methylpyrrolidine-1-carboxylate
CID 156566918
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 95566430
tert-butyl (3R)-3-oxaldehydoylpiperidine-1-carboxylate
CID 171085627

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate (CID 163488927) is tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)NNC(=O)C2CCC2)C1.
What is the InChIKey of tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate?
The InChIKey is CKXWJUAETLXHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-14(2,3)21-13(20)17-7-10(8-17)12(19)16-15-11(18)9-5-4-6-9/h9-10H,4-8H2,1-3H3,(H,15,18)(H,16,19).
What are the key properties of tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate?
tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 163488927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).