methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate

C14H22N2O5 — CID 15235395

IUPACmethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
SMILESCOC(=O)CN1CC=CCC(NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(19)15-10-7-5-6-8-16(12(10)18)9-11(17)20-4/h5-6,10H,7-9H2,1-4H3,(H,15,19)
InChIKeyRVNNLVXBSWSFJA-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.84
Rot. Bonds3

About methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate

methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate (PubChem CID 15235395) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
PubChem CID15235395
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Namemethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
SMILESCOC(=O)CN1CC=CCC(NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(19)15-10-7-5-6-8-16(12(10)18)9-11(17)20-4/h5-6,10H,7-9H2,1-4H3,(H,15,19)
InChIKeyRVNNLVXBSWSFJA-UHFFFAOYSA-N
XLogP0.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate with MolForge

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Related Compounds

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methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate
CID 102446174
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 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate
CID 134859019
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate
CID 162404525
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 15703156
(E)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid
CID 19834056
methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate
CID 19918636
methyl 2-(6-amino-3-methyl-7-oxo-5,6-dihydro-2H-azepin-1-yl)acetate
CID 23598679
methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
CID 23598681

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
The IUPAC name of methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate (CID 15235395) is methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate.
What is the SMILES notation for methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
The canonical SMILES for methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate is COC(=O)CN1CC=CCC(NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
The InChIKey is RVNNLVXBSWSFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-14(2,3)21-13(19)15-10-7-5-6-8-16(12(10)18)9-11(17)20-4/h5-6,10H,7-9H2,1-4H3,(H,15,19).
What are the key properties of methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate has a molecular weight of 298.34 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate is sourced from PubChem (CID 15235395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).