tert-butyl (3R)-6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate

C22H39NO5 — CID 142148233

IUPACtert-butyl (3R)-6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate
SMILESCCOC(=O)C/N=C(\OC)[C@H](CCCC1CCCCC1)CC(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO5/c1-6-27-20(25)16-23-21(26-5)18(15-19(24)28-22(2,3)4)14-10-13-17-11-8-7-9-12-17/h17-18H,6-16H2,1-5H3/b23-21-/t18-/m1/s1
InChIKeyJRFJOWQPTYUNMS-GLEDVZQVSA-N
MW397.56 g/mol
LogP4.69
Rot. Bonds10

About tert-butyl (3R)-6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate

tert-butyl (3R)-6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate (PubChem CID 142148233) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is tert-butyl (3R)-6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate
PubChem CID142148233
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Nametert-butyl (3R)-6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate
SMILESCCOC(=O)C/N=C(\OC)[C@H](CCCC1CCCCC1)CC(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO5/c1-6-27-20(25)16-23-21(26-5)18(15-19(24)28-22(2,3)4)14-10-13-17-11-8-7-9-12-17/h17-18H,6-16H2,1-5H3/b23-21-/t18-/m1/s1
InChIKeyJRFJOWQPTYUNMS-GLEDVZQVSA-N
XLogP4.69
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate?
The IUPAC name of tert-butyl (3R)-6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate (CID 142148233) is tert-butyl (3R)-6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate.
What is the SMILES notation for tert-butyl (3R)-6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate?
The canonical SMILES for tert-butyl (3R)-6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate is CCOC(=O)C/N=C(\OC)[C@H](CCCC1CCCCC1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate?
The InChIKey is JRFJOWQPTYUNMS-GLEDVZQVSA-N. The full InChI is InChI=1S/C22H39NO5/c1-6-27-20(25)16-23-21(26-5)18(15-19(24)28-22(2,3)4)14-10-13-17-11-8-7-9-12-17/h17-18H,6-16H2,1-5H3/b23-21-/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate?
tert-butyl (3R)-6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate has a molecular weight of 397.56 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate is sourced from PubChem (CID 142148233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).