[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C27H33NO6 — CID 55531145

IUPAC[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C27H33NO6/c1-32-23-13-17(6-8-24(29)33-2)5-7-22(23)34-25(30)21-4-3-9-28(21)26(31)27-14-18-10-19(15-27)12-20(11-18)16-27/h5-8,13,18-21H,3-4,9-12,14-16H2,1-2H3/b8-6+
InChIKeyANMWNTRUZJIQOO-SOFGYWHQSA-N
MW467.56 g/mol
LogP3.99
Rot. Bonds6

About [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55531145) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55531145
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C27H33NO6/c1-32-23-13-17(6-8-24(29)33-2)5-7-22(23)34-25(30)21-4-3-9-28(21)26(31)27-14-18-10-19(15-27)12-20(11-18)16-27/h5-8,13,18-21H,3-4,9-12,14-16H2,1-2H3/b8-6+
InChIKeyANMWNTRUZJIQOO-SOFGYWHQSA-N
XLogP3.99
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 55534413
ethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 74463175
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate
CID 55762192
(2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 33106317
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 36831722
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 24651961
N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3608484
(E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 167771098
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
[(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 10074603

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 55531145) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is COC(=O)/C=C/c1ccc(OC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is ANMWNTRUZJIQOO-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H33NO6/c1-32-23-13-17(6-8-24(29)33-2)5-7-22(23)34-25(30)21-4-3-9-28(21)26(31)27-14-18-10-19(15-27)12-20(11-18)16-27/h5-8,13,18-21H,3-4,9-12,14-16H2,1-2H3/b8-6+.
What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 467.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55531145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).