tert-butyl N-[(2R,3R,4S,5E,7E)-8-cyano-4-ethylsulfanyl-3-methoxyocta-5,7-dien-2-yl]carbamate

C17H28N2O3S — CID 101042097

IUPACtert-butyl N-[(2R,3R,4S,5E,7E)-8-cyano-4-ethylsulfanyl-3-methoxyocta-5,7-dien-2-yl]carbamate
SMILESCCS[C@@H](/C=C/C=C/C#N)[C@H](OC)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O3S/c1-7-23-14(11-9-8-10-12-18)15(21-6)13(2)19-16(20)22-17(3,4)5/h8-11,13-15H,7H2,1-6H3,(H,19,20)/b10-8+,11-9+/t13-,14+,15-/m1/s1
InChIKeyXRUPBMLJEPBDSY-YTQRWKNZSA-N
MW340.49 g/mol
LogP3.67
Rot. Bonds8

About tert-butyl N-[(2R,3R,4S,5E,7E)-8-cyano-4-ethylsulfanyl-3-methoxyocta-5,7-dien-2-yl]carbamate

tert-butyl N-[(2R,3R,4S,5E,7E)-8-cyano-4-ethylsulfanyl-3-methoxyocta-5,7-dien-2-yl]carbamate (PubChem CID 101042097) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4S,5E,7E)-8-cyano-4-ethylsulfanyl-3-methoxyocta-5,7-dien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R,4S,5E,7E)-8-cyano-4-ethylsulfanyl-3-methoxyocta-5,7-dien-2-yl]carbamate
PubChem CID101042097
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Nametert-butyl N-[(2R,3R,4S,5E,7E)-8-cyano-4-ethylsulfanyl-3-methoxyocta-5,7-dien-2-yl]carbamate
SMILESCCS[C@@H](/C=C/C=C/C#N)[C@H](OC)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O3S/c1-7-23-14(11-9-8-10-12-18)15(21-6)13(2)19-16(20)22-17(3,4)5/h8-11,13-15H,7H2,1-6H3,(H,19,20)/b10-8+,11-9+/t13-,14+,15-/m1/s1
InChIKeyXRUPBMLJEPBDSY-YTQRWKNZSA-N
XLogP3.67
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R,3S,5E,7E)-8-cyano-3-methoxyocta-5,7-dien-2-yl]carbamate
CID 101042098

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,4S,5E,7E)-8-cyano-4-ethylsulfanyl-3-methoxyocta-5,7-dien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R,4S,5E,7E)-8-cyano-4-ethylsulfanyl-3-methoxyocta-5,7-dien-2-yl]carbamate (CID 101042097) is tert-butyl N-[(2R,3R,4S,5E,7E)-8-cyano-4-ethylsulfanyl-3-methoxyocta-5,7-dien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R,4S,5E,7E)-8-cyano-4-ethylsulfanyl-3-methoxyocta-5,7-dien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R,4S,5E,7E)-8-cyano-4-ethylsulfanyl-3-methoxyocta-5,7-dien-2-yl]carbamate is CCS[C@@H](/C=C/C=C/C#N)[C@H](OC)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3R,4S,5E,7E)-8-cyano-4-ethylsulfanyl-3-methoxyocta-5,7-dien-2-yl]carbamate?
The InChIKey is XRUPBMLJEPBDSY-YTQRWKNZSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-7-23-14(11-9-8-10-12-18)15(21-6)13(2)19-16(20)22-17(3,4)5/h8-11,13-15H,7H2,1-6H3,(H,19,20)/b10-8+,11-9+/t13-,14+,15-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R,4S,5E,7E)-8-cyano-4-ethylsulfanyl-3-methoxyocta-5,7-dien-2-yl]carbamate?
tert-butyl N-[(2R,3R,4S,5E,7E)-8-cyano-4-ethylsulfanyl-3-methoxyocta-5,7-dien-2-yl]carbamate has a molecular weight of 340.49 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R,4S,5E,7E)-8-cyano-4-ethylsulfanyl-3-methoxyocta-5,7-dien-2-yl]carbamate is sourced from PubChem (CID 101042097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).