1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid

C19H25NO5 — CID 154775242

IUPAC1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C=CC(=O)N2CCC(C(=O)O)CC2)ccc1OC(C)C
InChIInChI=1S/C19H25NO5/c1-13(2)25-16-6-4-14(12-17(16)24-3)5-7-18(21)20-10-8-15(9-11-20)19(22)23/h4-7,12-13,15H,8-11H2,1-3H3,(H,22,23)
InChIKeyYZRDKYOBIHWAFX-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.82
Rot. Bonds6

About 1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid

1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 154775242) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID154775242
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C=CC(=O)N2CCC(C(=O)O)CC2)ccc1OC(C)C
InChIInChI=1S/C19H25NO5/c1-13(2)25-16-6-4-14(12-17(16)24-3)5-7-18(21)20-10-8-15(9-11-20)19(22)23/h4-7,12-13,15H,8-11H2,1-3H3,(H,22,23)
InChIKeyYZRDKYOBIHWAFX-UHFFFAOYSA-N
XLogP2.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 75127569
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 55330464
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
1-[(3-methoxy-4-propan-2-yloxyphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122090112
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(azepan-1-yl)prop-2-en-1-one
CID 82153453
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 121164952
1-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 4969675
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 171139181

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid (CID 154775242) is 1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid is COc1cc(C=CC(=O)N2CCC(C(=O)O)CC2)ccc1OC(C)C.
What is the InChIKey of 1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is YZRDKYOBIHWAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-13(2)25-16-6-4-14(12-17(16)24-3)5-7-18(21)20-10-8-15(9-11-20)19(22)23/h4-7,12-13,15H,8-11H2,1-3H3,(H,22,23).
What are the key properties of 1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 154775242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).