methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate

C18H29NO5 — CID 38029834

IUPACmethyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C(=O)OC)C=C1C
InChIInChI=1S/C18H29NO5/c1-6-24-16(20)9-13-8-15(11(2)3)14(7-12(13)4)10-19-17(21)18(22)23-5/h7,11,13-15H,6,8-10H2,1-5H3,(H,19,21)/t13-,14-,15-/m0/s1
InChIKeyXQJHTVMHMKDVGH-KKUMJFAQSA-N
MW339.43 g/mol
LogP2.08
Rot. Bonds6

About methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate

methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate (PubChem CID 38029834) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate
PubChem CID38029834
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Namemethyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C(=O)OC)C=C1C
InChIInChI=1S/C18H29NO5/c1-6-24-16(20)9-13-8-15(11(2)3)14(7-12(13)4)10-19-17(21)18(22)23-5/h7,11,13-15H,6,8-10H2,1-5H3,(H,19,21)/t13-,14-,15-/m0/s1
InChIKeyXQJHTVMHMKDVGH-KKUMJFAQSA-N
XLogP2.08
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate with MolForge

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Related Compounds

2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029700
2-[[(1S,4S,6S)-4-(carboxymethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetic acid
CID 38029706
ethyl 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
CID 38029820
ethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
CID 38029838
2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
CID 38027710
ethyl (2S,5R)-2-acetamido-5,9-dimethyldec-8-enoate
CID 58801299
methyl (8S,11R,12R)-12-[(E)-3-methylbut-1-enyl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate
CID 59971409
methyl (8S,11R,12R)-12-(3-methylbut-1-enyl)-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclohexadecane-8-carboxylate
CID 91008838
ethyl (2R,5R)-2-acetamido-5,9-dimethyldec-8-enoate
CID 91405662
Ethyl 2-(3-bicyclo[3.1.0]hex-1(6)-enyl)-2-(methoxycarbonylamino)acetate
CID 123695618
ethane;molecular hydrogen;2,2,3,3-tetramethylbutyl (Z)-5-ethenyl-2-[(2-hydroxyacetyl)amino]non-7-enoate
CID 144525966
ethyl 2-[[(1S,7R)-3-methyl-7-propan-2-ylcyclooct-3-ene-1-carbonyl]amino]acetate
CID 166985652

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate?
The IUPAC name of methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate (CID 38029834) is methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate is CCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C(=O)OC)C=C1C.
What is the InChIKey of methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate?
The InChIKey is XQJHTVMHMKDVGH-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H29NO5/c1-6-24-16(20)9-13-8-15(11(2)3)14(7-12(13)4)10-19-17(21)18(22)23-5/h7,11,13-15H,6,8-10H2,1-5H3,(H,19,21)/t13-,14-,15-/m0/s1.
What are the key properties of methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate?
methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate has a molecular weight of 339.43 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate is sourced from PubChem (CID 38029834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).