ethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate

C25H32N2O2 — CID 10763111

IUPACethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate
SMILESCCOC(=O)/C=C(\C(C)N(Cc1ccccc1)Cc1ccccc1)N1CCCC1
InChIInChI=1S/C25H32N2O2/c1-3-29-25(28)18-24(26-16-10-11-17-26)21(2)27(19-22-12-6-4-7-13-22)20-23-14-8-5-9-15-23/h4-9,12-15,18,21H,3,10-11,16-17,19-20H2,1-2H3/b24-18+
InChIKeyDQRKWDOCBZJOHZ-HKOYGPOVSA-N
MW392.54 g/mol
LogP4.62
Rot. Bonds9

About ethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate

ethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate (PubChem CID 10763111) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is ethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate
PubChem CID10763111
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Nameethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate
SMILESCCOC(=O)/C=C(\C(C)N(Cc1ccccc1)Cc1ccccc1)N1CCCC1
InChIInChI=1S/C25H32N2O2/c1-3-29-25(28)18-24(26-16-10-11-17-26)21(2)27(19-22-12-6-4-7-13-22)20-23-14-8-5-9-15-23/h4-9,12-15,18,21H,3,10-11,16-17,19-20H2,1-2H3/b24-18+
InChIKeyDQRKWDOCBZJOHZ-HKOYGPOVSA-N
XLogP4.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.62
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

ethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate
CID 118184135
2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 107367919
2-(dibenzylamino)propyl 4-oxoazepane-1-carboxylate
CID 67178545
[(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane
CID 160559419
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
ethyl 2-[benzyl(2-hydroxyethyl)amino]propanoate
CID 62116345
2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
N-benzyl-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131864
(2R)-2-(dibenzylamino)pentan-3-one
CID 11219765
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate
CID 15673911
ethyl 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoate
CID 18379207

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate?
The IUPAC name of ethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate (CID 10763111) is ethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate.
What is the SMILES notation for ethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate?
The canonical SMILES for ethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate is CCOC(=O)/C=C(\C(C)N(Cc1ccccc1)Cc1ccccc1)N1CCCC1.
What is the InChIKey of ethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate?
The InChIKey is DQRKWDOCBZJOHZ-HKOYGPOVSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-3-29-25(28)18-24(26-16-10-11-17-26)21(2)27(19-22-12-6-4-7-13-22)20-23-14-8-5-9-15-23/h4-9,12-15,18,21H,3,10-11,16-17,19-20H2,1-2H3/b24-18+.
What are the key properties of ethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate?
ethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate has a molecular weight of 392.54 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate is sourced from PubChem (CID 10763111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).