ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate

C20H31NO3 — CID 100942869

IUPACethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate
SMILESC=CC[C@H](C[C@H](C)C(C)(C)C(=O)OCC)Nc1ccc(OC)cc1
InChIInChI=1S/C20H31NO3/c1-7-9-17(21-16-10-12-18(23-6)13-11-16)14-15(3)20(4,5)19(22)24-8-2/h7,10-13,15,17,21H,1,8-9,14H2,2-6H3/t15-,17+/m0/s1
InChIKeyWXNGKBNFGJQZET-DOTOQJQBSA-N
MW333.47 g/mol
LogP4.67
Rot. Bonds10

About ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate

ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate (PubChem CID 100942869) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate.

Molecular Properties

Compound Nameethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate
PubChem CID100942869
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Nameethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate
SMILESC=CC[C@H](C[C@H](C)C(C)(C)C(=O)OCC)Nc1ccc(OC)cc1
InChIInChI=1S/C20H31NO3/c1-7-9-17(21-16-10-12-18(23-6)13-11-16)14-15(3)20(4,5)19(22)24-8-2/h7,10-13,15,17,21H,1,8-9,14H2,2-6H3/t15-,17+/m0/s1
InChIKeyWXNGKBNFGJQZET-DOTOQJQBSA-N
XLogP4.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate
CID 24867811
ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate
CID 101472590
1-O-ethyl 4-O-methyl 2-acetyl-3-(4-methoxyanilino)-2-methylbutanedioate
CID 138980567
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl (3S)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-3-(4-methoxyanilino)-2,2-dimethylpropanoate
CID 100975109
ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 139665562
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
CID 12981865
ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate
CID 134918506
methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate
CID 11543326
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate?
The IUPAC name of ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate (CID 100942869) is ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate.
What is the SMILES notation for ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate?
The canonical SMILES for ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate is C=CC[C@H](C[C@H](C)C(C)(C)C(=O)OCC)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate?
The InChIKey is WXNGKBNFGJQZET-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H31NO3/c1-7-9-17(21-16-10-12-18(23-6)13-11-16)14-15(3)20(4,5)19(22)24-8-2/h7,10-13,15,17,21H,1,8-9,14H2,2-6H3/t15-,17+/m0/s1.
What are the key properties of ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate?
ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate has a molecular weight of 333.47 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,5R)-5-(4-methoxyanilino)-2,2,3-trimethyloct-7-enoate is sourced from PubChem (CID 100942869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).