propan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate

C11H15NO2 — CID 87581933

IUPACpropan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate
SMILESCC(C)OC(=O)N1/C=C\C=C/C=C\C1
InChIInChI=1S/C11H15NO2/c1-10(2)14-11(13)12-8-6-4-3-5-7-9-12/h3-8,10H,9H2,1-2H3/b4-3-,7-5-,8-6-
InChIKeyBBIXIDCIPKGZCH-RWPVZYMPSA-N
MW193.25 g/mol
LogP2.47
Rot. Bonds1

About propan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate

propan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate (PubChem CID 87581933) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is propan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate
PubChem CID87581933
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namepropan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate
SMILESCC(C)OC(=O)N1/C=C\C=C/C=C\C1
InChIInChI=1S/C11H15NO2/c1-10(2)14-11(13)12-8-6-4-3-5-7-9-12/h3-8,10H,9H2,1-2H3/b4-3-,7-5-,8-6-
InChIKeyBBIXIDCIPKGZCH-RWPVZYMPSA-N
XLogP2.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate?
The IUPAC name of propan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate (CID 87581933) is propan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate.
What is the SMILES notation for propan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate?
The canonical SMILES for propan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate is CC(C)OC(=O)N1/C=C\C=C/C=C\C1.
What is the InChIKey of propan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate?
The InChIKey is BBIXIDCIPKGZCH-RWPVZYMPSA-N. The full InChI is InChI=1S/C11H15NO2/c1-10(2)14-11(13)12-8-6-4-3-5-7-9-12/h3-8,10H,9H2,1-2H3/b4-3-,7-5-,8-6-.
What are the key properties of propan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate?
propan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3Z,5Z,7Z)-2H-azocine-1-carboxylate is sourced from PubChem (CID 87581933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).