tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate

C15H28N2O3 — CID 58606947

IUPACtert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate
SMILESCCCCCCNC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O3/c1-5-6-7-8-10-16-13(18)12-9-11-17(12)14(19)20-15(2,3)4/h12H,5-11H2,1-4H3,(H,16,18)/t12-/m0/s1
InChIKeyWZTVYJHIRWLIEB-LBPRGKRZSA-N
MW284.40 g/mol
LogP2.69
Rot. Bonds6

About tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate

tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate (PubChem CID 58606947) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate
PubChem CID58606947
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate
SMILESCCCCCCNC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O3/c1-5-6-7-8-10-16-13(18)12-9-11-17(12)14(19)20-15(2,3)4/h12H,5-11H2,1-4H3,(H,16,18)/t12-/m0/s1
InChIKeyWZTVYJHIRWLIEB-LBPRGKRZSA-N
XLogP2.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate
CID 21019257
tert-butyl (2R)-2-(octylcarbamoyl)piperidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 160831037
tert-butyl 4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 4268905
tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225545
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CID 132529318
tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate
CID 69287176
tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 102225547
tert-butyl (2R)-2-(hydrazinecarbonyl)azetidine-1-carboxylate
CID 129408107
tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 11057426
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
tert-butyl (2R)-2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 70050480
tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 57153522

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate (CID 58606947) is tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate is CCCCCCNC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate?
The InChIKey is WZTVYJHIRWLIEB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-5-6-7-8-10-16-13(18)12-9-11-17(12)14(19)20-15(2,3)4/h12H,5-11H2,1-4H3,(H,16,18)/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate?
tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate is sourced from PubChem (CID 58606947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).