dimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate

C24H31NO7 — CID 66648444

IUPACdimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate
SMILESCOC(=O)C(Cc1ccc(C(=O)N2CCC(OC(C)=O)CC2)cc1)=C(C(=O)OC)C(C)C
InChIInChI=1S/C24H31NO7/c1-15(2)21(24(29)31-5)20(23(28)30-4)14-17-6-8-18(9-7-17)22(27)25-12-10-19(11-13-25)32-16(3)26/h6-9,15,19H,10-14H2,1-5H3
InChIKeyYSEYOXZHVFTTPB-UHFFFAOYSA-N
MW445.51 g/mol
LogP2.70
Rot. Bonds7

About dimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate

dimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate (PubChem CID 66648444) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is dimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate
PubChem CID66648444
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Namedimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate
SMILESCOC(=O)C(Cc1ccc(C(=O)N2CCC(OC(C)=O)CC2)cc1)=C(C(=O)OC)C(C)C
InChIInChI=1S/C24H31NO7/c1-15(2)21(24(29)31-5)20(23(28)30-4)14-17-6-8-18(9-7-17)22(27)25-12-10-19(11-13-25)32-16(3)26/h6-9,15,19H,10-14H2,1-5H3
InChIKeyYSEYOXZHVFTTPB-UHFFFAOYSA-N
XLogP2.70
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride
CID 66648946
carbon dioxide;methyl (E)-3,4-dimethyl-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]pent-2-enoate;hydrochloride
CID 160789546
CID 66648691
CID 66648691
[4-(aminomethyl)phenyl]-(4-methoxypiperidin-1-yl)methanone;hydrochloride
CID 119275334
2-[1-[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]triazol-4-yl]acetic acid
CID 130228409
[4-(methoxymethyl)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546036
2-(4-ethoxyphenyl)-N-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]acetamide
CID 108561343
[4-(methoxymethyl)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546035
(4-methylpiperidin-1-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86977180
(4-ethoxypiperidin-1-yl)-[4-(methylamino)phenyl]methanone
CID 55047272
methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate
CID 102850825
methyl (E)-2-[(4-cyclopentyloxyphenyl)methyl]-3,4-dimethylpent-2-enoate
CID 159801557

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate?
The IUPAC name of dimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate (CID 66648444) is dimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate.
What is the SMILES notation for dimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate?
The canonical SMILES for dimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate is COC(=O)C(Cc1ccc(C(=O)N2CCC(OC(C)=O)CC2)cc1)=C(C(=O)OC)C(C)C.
What is the InChIKey of dimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate?
The InChIKey is YSEYOXZHVFTTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO7/c1-15(2)21(24(29)31-5)20(23(28)30-4)14-17-6-8-18(9-7-17)22(27)25-12-10-19(11-13-25)32-16(3)26/h6-9,15,19H,10-14H2,1-5H3.
What are the key properties of dimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate?
dimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate has a molecular weight of 445.51 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate is sourced from PubChem (CID 66648444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).