benzyl 4-[(E)-3-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate

C27H31N3O4 — CID 58822452

IUPACbenzyl 4-[(E)-3-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESC[C@H]1[C@@H](c2ccccc2)N(C(=O)/C=C/C2CCN(C(=O)OCc3ccccc3)CC2)C(=O)N1C
InChIInChI=1S/C27H31N3O4/c1-20-25(23-11-7-4-8-12-23)30(26(32)28(20)2)24(31)14-13-21-15-17-29(18-16-21)27(33)34-19-22-9-5-3-6-10-22/h3-14,20-21,25H,15-19H2,1-2H3/b14-13+/t20-,25-/m0/s1
InChIKeyLBEDUFZWCFAKHR-NGMYOYQOSA-N
MW461.56 g/mol
LogP4.62
Rot. Bonds5

About benzyl 4-[(E)-3-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate

benzyl 4-[(E)-3-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate (PubChem CID 58822452) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is benzyl 4-[(E)-3-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(E)-3-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
PubChem CID58822452
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Namebenzyl 4-[(E)-3-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESC[C@H]1[C@@H](c2ccccc2)N(C(=O)/C=C/C2CCN(C(=O)OCc3ccccc3)CC2)C(=O)N1C
InChIInChI=1S/C27H31N3O4/c1-20-25(23-11-7-4-8-12-23)30(26(32)28(20)2)24(31)14-13-21-15-17-29(18-16-21)27(33)34-19-22-9-5-3-6-10-22/h3-14,20-21,25H,15-19H2,1-2H3/b14-13+/t20-,25-/m0/s1
InChIKeyLBEDUFZWCFAKHR-NGMYOYQOSA-N
XLogP4.62
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
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

(4S,5R)-1,5-dimethyl-3-[(E)-4-methylpent-2-enoyl]-4-phenylimidazolidin-2-one
CID 11087392
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid
CID 141009133
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
(4S,5R)-1-[(2R)-2-(benzylamino)butanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 11024926
benzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate
CID 171111809
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(oxiran-2-yl)piperidine-1-carboxylate;ethane
CID 145307834

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(E)-3-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(E)-3-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate (CID 58822452) is benzyl 4-[(E)-3-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(E)-3-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(E)-3-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate is C[C@H]1[C@@H](c2ccccc2)N(C(=O)/C=C/C2CCN(C(=O)OCc3ccccc3)CC2)C(=O)N1C.
What is the InChIKey of benzyl 4-[(E)-3-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The InChIKey is LBEDUFZWCFAKHR-NGMYOYQOSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-20-25(23-11-7-4-8-12-23)30(26(32)28(20)2)24(31)14-13-21-15-17-29(18-16-21)27(33)34-19-22-9-5-3-6-10-22/h3-14,20-21,25H,15-19H2,1-2H3/b14-13+/t20-,25-/m0/s1.
What are the key properties of benzyl 4-[(E)-3-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate?
benzyl 4-[(E)-3-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(E)-3-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 58822452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).