1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid

C18H23NO6 — CID 121296315

IUPAC1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid
SMILESCCCOc1cc(C(=O)C(=O)N2CCCCC2C(=O)O)ccc1OC
InChIInChI=1S/C18H23NO6/c1-3-10-25-15-11-12(7-8-14(15)24-2)16(20)17(21)19-9-5-4-6-13(19)18(22)23/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,22,23)
InChIKeyDHSKPJBEFLSHHQ-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.13
Rot. Bonds7

About 1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid

1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid (PubChem CID 121296315) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid
PubChem CID121296315
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid
SMILESCCCOc1cc(C(=O)C(=O)N2CCCCC2C(=O)O)ccc1OC
InChIInChI=1S/C18H23NO6/c1-3-10-25-15-11-12(7-8-14(15)24-2)16(20)17(21)19-9-5-4-6-13(19)18(22)23/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,22,23)
InChIKeyDHSKPJBEFLSHHQ-UHFFFAOYSA-N
XLogP2.13
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61137975
1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040395
1-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]piperidine-2-carboxylic acid
CID 119175739
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
1-[3-(2-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224104
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
1-[2-(5-acetyl-2-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 119176135
1-(3-propoxybenzoyl)piperidine-2-carboxylic acid
CID 62406215
(2R)-1-(6-methoxypyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 79034423
[2-(aminomethyl)piperidin-1-yl]-(3,4-dipropoxyphenyl)methanone;hydrochloride
CID 119469137
1-[(3-chloro-4-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61182045
(2R)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79035338

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid (CID 121296315) is 1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid is CCCOc1cc(C(=O)C(=O)N2CCCCC2C(=O)O)ccc1OC.
What is the InChIKey of 1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid?
The InChIKey is DHSKPJBEFLSHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-3-10-25-15-11-12(7-8-14(15)24-2)16(20)17(21)19-9-5-4-6-13(19)18(22)23/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,22,23).
What are the key properties of 1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid?
1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid has a molecular weight of 349.38 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 121296315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).