methyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate

C18H29NO5 — CID 72538893

IUPACmethyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate
SMILESCOC(=O)C(CCC(=O)C=CC1CCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO5/c1-18(2,3)24-17(22)19-15(16(21)23-4)12-11-14(20)10-9-13-7-5-6-8-13/h9-10,13,15H,5-8,11-12H2,1-4H3,(H,19,22)
InChIKeyBVNKWNZUEQZAIF-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.15
Rot. Bonds7

About methyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate

methyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate (PubChem CID 72538893) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is methyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate
PubChem CID72538893
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Namemethyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate
SMILESCOC(=O)C(CCC(=O)C=CC1CCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO5/c1-18(2,3)24-17(22)19-15(16(21)23-4)12-11-14(20)10-9-13-7-5-6-8-13/h9-10,13,15H,5-8,11-12H2,1-4H3,(H,19,22)
InChIKeyBVNKWNZUEQZAIF-UHFFFAOYSA-N
XLogP3.15
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174948057
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 178106028
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate
CID 102419401
methyl 3-(cyclopentylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171680870
5-cyclopentyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68967684
methyl 5-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 85196754
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1S)-2-oxocyclohexyl]butanoate
CID 146433223
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-8-enoate
CID 21353677

Frequently Asked Questions

What is the IUPAC name of methyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate?
The IUPAC name of methyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate (CID 72538893) is methyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate.
What is the SMILES notation for methyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate?
The canonical SMILES for methyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate is COC(=O)C(CCC(=O)C=CC1CCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate?
The InChIKey is BVNKWNZUEQZAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5/c1-18(2,3)24-17(22)19-15(16(21)23-4)12-11-14(20)10-9-13-7-5-6-8-13/h9-10,13,15H,5-8,11-12H2,1-4H3,(H,19,22).
What are the key properties of methyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate?
methyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate has a molecular weight of 339.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate is sourced from PubChem (CID 72538893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).