tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate

C12H20N2O3 — CID 141194832

IUPACtert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C/C=C\CCNC1=O
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-9-7-5-4-6-8-13-10(9)15/h4-5,9H,6-8H2,1-3H3,(H,13,15)(H,14,16)/b5-4-
InChIKeyCTLZJXFBEZAMJX-PLNGDYQASA-N
MW240.30 g/mol
LogP1.35
Rot. Bonds1

About tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate

tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate (PubChem CID 141194832) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate
PubChem CID141194832
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C/C=C\CCNC1=O
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-9-7-5-4-6-8-13-10(9)15/h4-5,9H,6-8H2,1-3H3,(H,13,15)(H,14,16)/b5-4-
InChIKeyCTLZJXFBEZAMJX-PLNGDYQASA-N
XLogP1.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-(5-oxo-1,4-thiazocan-6-yl)carbamate;molecular hydrogen
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tert-butyl N-[(6S)-6-methyl-2-oxopiperidin-3-yl]carbamate
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tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
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(1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
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tert-butyl N-(3-hydroxy-2-oxopiperidin-4-yl)carbamate
CID 130420312
tert-butyl N-(2-oxo-5-phenylpiperidin-3-yl)carbamate
CID 123848326
methyl (1R,3S,6S,8Z,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
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tert-butyl N-[(3R)-2-oxo-6-propan-2-ylazepan-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate (CID 141194832) is tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate is CC(C)(C)OC(=O)NC1C/C=C\CCNC1=O.
What is the InChIKey of tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate?
The InChIKey is CTLZJXFBEZAMJX-PLNGDYQASA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-9-7-5-4-6-8-13-10(9)15/h4-5,9H,6-8H2,1-3H3,(H,13,15)(H,14,16)/b5-4-.
What are the key properties of tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate?
tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate has a molecular weight of 240.30 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate is sourced from PubChem (CID 141194832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).