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

C15H24N2O3 — CID 101042098

IUPACtert-butyl N-[(2R,3S,5E,7E)-8-cyano-3-methoxyocta-5,7-dien-2-yl]carbamate
SMILESCO[C@@H](C/C=C/C=C/C#N)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24N2O3/c1-12(17-14(18)20-15(2,3)4)13(19-5)10-8-6-7-9-11-16/h6-9,12-13H,10H2,1-5H3,(H,17,18)/b8-6+,9-7+/t12-,13+/m1/s1
InChIKeyDUZBFXMKZMRHTH-YEENXQQXSA-N
MW280.37 g/mol
LogP2.94
Rot. Bonds6

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

tert-butyl N-[(2R,3S,5E,7E)-8-cyano-3-methoxyocta-5,7-dien-2-yl]carbamate (PubChem CID 101042098) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,5E,7E)-8-cyano-3-methoxyocta-5,7-dien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,5E,7E)-8-cyano-3-methoxyocta-5,7-dien-2-yl]carbamate
PubChem CID101042098
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Nametert-butyl N-[(2R,3S,5E,7E)-8-cyano-3-methoxyocta-5,7-dien-2-yl]carbamate
SMILESCO[C@@H](C/C=C/C=C/C#N)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24N2O3/c1-12(17-14(18)20-15(2,3)4)13(19-5)10-8-6-7-9-11-16/h6-9,12-13H,10H2,1-5H3,(H,17,18)/b8-6+,9-7+/t12-,13+/m1/s1
InChIKeyDUZBFXMKZMRHTH-YEENXQQXSA-N
XLogP2.94
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R,3S,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate
CID 11013217
tert-butyl N-[(E,2S)-6-cyano-1-hydroxyhex-5-en-2-yl]carbamate
CID 118494592
tert-butyl N-[(E)-6-cyano-1-hydroxyhex-5-en-2-yl]carbamate
CID 118539658
tert-butyl N-(6-cyano-1-hydroxyhex-5-en-2-yl)carbamate
CID 123465277
(S)-tert-butyl 6-cyano-1-hydroxyhex-5-en-2-ylcarbamate
CID 131744666
tert-butyl N-[3-[[(6R)-6-methoxycyclohex-3-en-1-yl]amino]propyl]carbamate
CID 163646342
tert-butyl N-[(2R,3S,5E,7E)-3-methoxy-9-oxonona-5,7-dien-2-yl]carbamate
CID 11080360
tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron
CID 11145225
tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate
CID 11145226
tert-butyl N-[(2R,3R,4S,5E,7E)-8-cyano-4-ethylsulfanyl-3-methoxyocta-5,7-dien-2-yl]carbamate
CID 101042097
tert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate
CID 101042102
tert-butyl N-[(2R,3S,5E,7E,9Z)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate
CID 177540790

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,5E,7E)-8-cyano-3-methoxyocta-5,7-dien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S,5E,7E)-8-cyano-3-methoxyocta-5,7-dien-2-yl]carbamate (CID 101042098) is tert-butyl N-[(2R,3S,5E,7E)-8-cyano-3-methoxyocta-5,7-dien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S,5E,7E)-8-cyano-3-methoxyocta-5,7-dien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S,5E,7E)-8-cyano-3-methoxyocta-5,7-dien-2-yl]carbamate is CO[C@@H](C/C=C/C=C/C#N)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S,5E,7E)-8-cyano-3-methoxyocta-5,7-dien-2-yl]carbamate?
The InChIKey is DUZBFXMKZMRHTH-YEENXQQXSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-12(17-14(18)20-15(2,3)4)13(19-5)10-8-6-7-9-11-16/h6-9,12-13H,10H2,1-5H3,(H,17,18)/b8-6+,9-7+/t12-,13+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S,5E,7E)-8-cyano-3-methoxyocta-5,7-dien-2-yl]carbamate?
tert-butyl N-[(2R,3S,5E,7E)-8-cyano-3-methoxyocta-5,7-dien-2-yl]carbamate has a molecular weight of 280.37 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,5E,7E)-8-cyano-3-methoxyocta-5,7-dien-2-yl]carbamate is sourced from PubChem (CID 101042098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).