methyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate

C15H24N2O5 — CID 134859019

IUPACmethyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate
SMILESCOC(=O)CN1C/C=C\C[C@H](NC(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C15H24N2O5/c1-15(2,3)22-14(20)16-11-7-5-6-8-17(12(18)9-11)10-13(19)21-4/h5-6,11H,7-10H2,1-4H3,(H,16,20)/b6-5-/t11-/m0/s1
InChIKeyXEXVHWJRSDQFDW-GZTOBOFZSA-N
MW312.37 g/mol
LogP1.23
Rot. Bonds3

About methyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate

methyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate (PubChem CID 134859019) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate
PubChem CID134859019
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Namemethyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate
SMILESCOC(=O)CN1C/C=C\C[C@H](NC(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C15H24N2O5/c1-15(2,3)22-14(20)16-11-7-5-6-8-17(12(18)9-11)10-13(19)21-4/h5-6,11H,7-10H2,1-4H3,(H,16,20)/b6-5-/t11-/m0/s1
InChIKeyXEXVHWJRSDQFDW-GZTOBOFZSA-N
XLogP1.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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CID 15235394
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CID 15235395
methyl (2S,5E,9S)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-2,3,4,7,8,9-hexahydro-1H-azecine-2-carboxylate
CID 11450214
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enoate
CID 101706023
methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate
CID 19918636
methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
CID 23598681
methyl 2-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
CID 58595248
methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-prop-2-enylamino]acetate
CID 58595252
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate
CID 70084416
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-4-enoate
CID 88144379
methyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate
CID 89198316
methyl (2S)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137391377

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate?
The IUPAC name of methyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate (CID 134859019) is methyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate?
The canonical SMILES for methyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate is COC(=O)CN1C/C=C\C[C@H](NC(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of methyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate?
The InChIKey is XEXVHWJRSDQFDW-GZTOBOFZSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-15(2,3)22-14(20)16-11-7-5-6-8-17(12(18)9-11)10-13(19)21-4/h5-6,11H,7-10H2,1-4H3,(H,16,20)/b6-5-/t11-/m0/s1.
What are the key properties of methyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate?
methyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate has a molecular weight of 312.37 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate is sourced from PubChem (CID 134859019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).