tert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate

C14H24N2O2 — CID 106226951

IUPACtert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate
SMILESC#CC(CCC)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N2O2/c1-6-8-11(7-2)15-12-9-16(10-12)13(17)18-14(3,4)5/h2,11-12,15H,6,8-10H2,1,3-5H3
InChIKeyCLSYNUIJHRTVBS-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.00
Rot. Bonds4

About tert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate

tert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate (PubChem CID 106226951) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is tert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate
PubChem CID106226951
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nametert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate
SMILESC#CC(CCC)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N2O2/c1-6-8-11(7-2)15-12-9-16(10-12)13(17)18-14(3,4)5/h2,11-12,15H,6,8-10H2,1,3-5H3
InChIKeyCLSYNUIJHRTVBS-UHFFFAOYSA-N
XLogP2.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(heptan-4-ylamino)azetidine-1-carboxylate
CID 107241913
tert-butyl N-[3-(hex-1-yn-3-ylamino)cyclobutyl]carbamate
CID 106226389
tert-butyl 3-(hexan-2-ylamino)azetidine-1-carboxylate
CID 63303190
tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate
CID 131181510
tert-butyl 2-[(hex-1-yn-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 106226649
tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate
CID 121209947
tert-butyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]azetidine-1-carboxylate
CID 103788152
tert-butyl 3-[2-[ethyl(propyl)amino]ethylamino]azetidine-1-carboxylate
CID 102672504
tert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate
CID 106226159
tert-butyl 3-[(2-hydroxy-2-methylpentyl)amino]azetidine-1-carboxylate
CID 102672148
tert-butyl 3-methyl-5-(propylamino)piperidine-1-carboxylate
CID 83990962
tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane
CID 174865943

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate (CID 106226951) is tert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate is C#CC(CCC)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate?
The InChIKey is CLSYNUIJHRTVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-6-8-11(7-2)15-12-9-16(10-12)13(17)18-14(3,4)5/h2,11-12,15H,6,8-10H2,1,3-5H3.
What are the key properties of tert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate?
tert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate is sourced from PubChem (CID 106226951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).