tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate

C17H34N2O2 — CID 63421387

IUPACtert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate
SMILESCC(C)CCCCCCNC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H34N2O2/c1-14(2)10-8-6-7-9-11-18-15-12-19(13-15)16(20)21-17(3,4)5/h14-15,18H,6-13H2,1-5H3
InChIKeyPDKDUEAYFSMROH-UHFFFAOYSA-N
MW298.47 g/mol
LogP3.80
Rot. Bonds8

About tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate

tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate (PubChem CID 63421387) has the molecular formula C17H34N2O2 and a molecular weight of 298.47 g/mol. Its IUPAC name is tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate
PubChem CID63421387
Molecular FormulaC17H34N2O2
Molecular Weight298.47 g/mol
Exact Mass298.26
IUPAC Nametert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate
SMILESCC(C)CCCCCCNC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H34N2O2/c1-14(2)10-8-6-7-9-11-18-15-12-19(13-15)16(20)21-17(3,4)5/h14-15,18H,6-13H2,1-5H3
InChIKeyPDKDUEAYFSMROH-UHFFFAOYSA-N
XLogP3.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.80
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 3-(7-methyloctylamino)pyrrolidine-1-carboxylate
CID 103820828
tert-butyl 4-(4-methylpentylamino)piperidine-1-carboxylate
CID 61044256
tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate
CID 102672980
tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate
CID 63303270
tert-butyl 3-(3-sulfamoylpropylamino)azetidine-1-carboxylate
CID 63302897
tert-butyl 3-ethyl-5-(3-methylbutylamino)piperidine-1-carboxylate
CID 83995714
tert-butyl 3-(5-hydroxypentylamino)pyrrolidine-1-carboxylate
CID 107302933
tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate
CID 63302878
tert-butyl 3-[2-(diethylamino)ethylamino]azetidine-1-carboxylate
CID 63302669
tert-butyl 3-(2-cyclopentylethylamino)azetidine-1-carboxylate
CID 63302686
tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate
CID 102672027
tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate
CID 103083084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate (CID 63421387) is tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate is CC(C)CCCCCCNC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate?
The InChIKey is PDKDUEAYFSMROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O2/c1-14(2)10-8-6-7-9-11-18-15-12-19(13-15)16(20)21-17(3,4)5/h14-15,18H,6-13H2,1-5H3.
What are the key properties of tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate?
tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate has a molecular weight of 298.47 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate is sourced from PubChem (CID 63421387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).