(3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate

C12H19N2O5S- — CID 71122112

IUPAC(3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate
SMILESCCCCOC(=O)C[C@@H]1C(=O)NC/C=C\CN1S(=O)[O-]
InChIInChI=1S/C12H20N2O5S/c1-2-3-8-19-11(15)9-10-12(16)13-6-4-5-7-14(10)20(17)18/h4-5,10H,2-3,6-9H2,1H3,(H,13,16)(H,17,18)/p-1/b5-4-/t10-/m1/s1
InChIKeySQXRKOOSWZNKJH-UMCURTJPSA-M
MW303.36 g/mol
LogP-0.13
Rot. Bonds6

About (3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate

(3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate (PubChem CID 71122112) has the molecular formula C12H19N2O5S- and a molecular weight of 303.36 g/mol. Its IUPAC name is (3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate.

Molecular Properties

Compound Name(3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate
PubChem CID71122112
Molecular FormulaC12H19N2O5S-
Molecular Weight303.36 g/mol
Exact Mass303.10
IUPAC Name(3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate
SMILESCCCCOC(=O)C[C@@H]1C(=O)NC/C=C\CN1S(=O)[O-]
InChIInChI=1S/C12H20N2O5S/c1-2-3-8-19-11(15)9-10-12(16)13-6-4-5-7-14(10)20(17)18/h4-5,10H,2-3,6-9H2,1H3,(H,13,16)(H,17,18)/p-1/b5-4-/t10-/m1/s1
InChIKeySQXRKOOSWZNKJH-UMCURTJPSA-M
XLogP-0.13
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate with MolForge

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Related Compounds

Methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate
CID 58637786
Methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate
CID 58730119
Methyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate
CID 58730120
butyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate
CID 89291426
Propyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54817714
Butyl 2-[1-[2-[bis(prop-2-enyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54817891
Propyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate
CID 54818262
Butyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate
CID 54818408
2-Methylpropyl 2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetate
CID 54818437
Propyl 2-[1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819853
Propyl 2-[3-oxo-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-2-yl]acetate
CID 54819983
2-Methylpropyl 2-[3-oxo-1-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-2-yl]acetate
CID 54822535

Frequently Asked Questions

What is the IUPAC name of (3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate?
The IUPAC name of (3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate (CID 71122112) is (3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate.
What is the SMILES notation for (3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate?
The canonical SMILES for (3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate is CCCCOC(=O)C[C@@H]1C(=O)NC/C=C\CN1S(=O)[O-].
What is the InChIKey of (3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate?
The InChIKey is SQXRKOOSWZNKJH-UMCURTJPSA-M. The full InChI is InChI=1S/C12H20N2O5S/c1-2-3-8-19-11(15)9-10-12(16)13-6-4-5-7-14(10)20(17)18/h4-5,10H,2-3,6-9H2,1H3,(H,13,16)(H,17,18)/p-1/b5-4-/t10-/m1/s1.
What are the key properties of (3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate?
(3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate has a molecular weight of 303.36 g/mol, XLogP of -0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate is sourced from PubChem (CID 71122112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).