tert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate

C15H28N2O2 — CID 172719405

IUPACtert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate
SMILESCCCC(CNC(C#N)CC)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O2/c1-6-8-12(11-17-13(7-2)10-16)9-14(18)19-15(3,4)5/h12-13,17H,6-9,11H2,1-5H3
InChIKeyGHMWZUYWRCECNF-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.03
Rot. Bonds8

About tert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate

tert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate (PubChem CID 172719405) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate
PubChem CID172719405
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Nametert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate
SMILESCCCC(CNC(C#N)CC)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O2/c1-6-8-12(11-17-13(7-2)10-16)9-14(18)19-15(3,4)5/h12-13,17H,6-9,11H2,1-5H3
InChIKeyGHMWZUYWRCECNF-UHFFFAOYSA-N
XLogP3.03
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate?
The IUPAC name of tert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate (CID 172719405) is tert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate.
What is the SMILES notation for tert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate?
The canonical SMILES for tert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate is CCCC(CNC(C#N)CC)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate?
The InChIKey is GHMWZUYWRCECNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-6-8-12(11-17-13(7-2)10-16)9-14(18)19-15(3,4)5/h12-13,17H,6-9,11H2,1-5H3.
What are the key properties of tert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate?
tert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate has a molecular weight of 268.40 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate is sourced from PubChem (CID 172719405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).