ethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate

C25H31NO3 — CID 118184135

IUPACethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate
SMILESCCOC(=O)/C(C)=C/C(=O)[C@@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H31NO3/c1-5-29-25(28)20(4)16-23(27)24(19(2)3)26(17-21-12-8-6-9-13-21)18-22-14-10-7-11-15-22/h6-16,19,24H,5,17-18H2,1-4H3/b20-16+/t24-/m1/s1
InChIKeyCUXDAPACQRCPEO-ZOSFRFIDSA-N
MW393.53 g/mol
LogP4.79
Rot. Bonds10

About ethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate

ethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate (PubChem CID 118184135) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is ethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate
PubChem CID118184135
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Nameethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate
SMILESCCOC(=O)/C(C)=C/C(=O)[C@@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H31NO3/c1-5-29-25(28)20(4)16-23(27)24(19(2)3)26(17-21-12-8-6-9-13-21)18-22-14-10-7-11-15-22/h6-16,19,24H,5,17-18H2,1-4H3/b20-16+/t24-/m1/s1
InChIKeyCUXDAPACQRCPEO-ZOSFRFIDSA-N
XLogP4.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
(4S)-4-(dibenzylamino)-5-methylhexan-3-one
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ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate
CID 15673911
2-[benzyl(ethyl)amino]-3-methylbutanamide
CID 82041322
ethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate
CID 10763111
3-(dibenzylamino)-4-methylhexane-2,5-dione
CID 135163861
ethyl 2-[benzyl(1-methoxypropan-2-yl)amino]acetate
CID 79006267
ethyl 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoate
CID 18379207
ethyl 2-[benzyl(2-hydroxyethyl)amino]propanoate
CID 62116345
methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate
CID 164887967
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268
ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate
CID 135003986

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate?
The IUPAC name of ethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate (CID 118184135) is ethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate?
The canonical SMILES for ethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate is CCOC(=O)/C(C)=C/C(=O)[C@@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate?
The InChIKey is CUXDAPACQRCPEO-ZOSFRFIDSA-N. The full InChI is InChI=1S/C25H31NO3/c1-5-29-25(28)20(4)16-23(27)24(19(2)3)26(17-21-12-8-6-9-13-21)18-22-14-10-7-11-15-22/h6-16,19,24H,5,17-18H2,1-4H3/b20-16+/t24-/m1/s1.
What are the key properties of ethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate?
ethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate has a molecular weight of 393.53 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate is sourced from PubChem (CID 118184135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).