(2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid

C32H34N4O7 — CID 160975177

IUPAC(2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESC=CCc1ccc(OC(=O)C2CCCN2C(=O)c2cccnc2)c(OC)c1.O=C(O)C1CCCN1C(=O)c1cccnc1
InChIInChI=1S/C21H22N2O4.C11H12N2O3/c1-3-6-15-9-10-18(19(13-15)26-2)27-21(25)17-8-5-12-23(17)20(24)16-7-4-11-22-14-16;14-10(8-3-1-5-12-7-8)13-6-2-4-9(13)11(15)16/h3-4,7,9-11,13-14,17H,1,5-6,8,12H2,2H3;1,3,5,7,9H,2,4,6H2,(H,15,16)
InChIKeySYTORWFHMLOZHD-UHFFFAOYSA-N
MW586.65 g/mol
LogP3.80
Rot. Bonds8

About (2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid

(2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 160975177) has the molecular formula C32H34N4O7 and a molecular weight of 586.65 g/mol. Its IUPAC name is (2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID160975177
Molecular FormulaC32H34N4O7
Molecular Weight586.65 g/mol
Exact Mass586.24
IUPAC Name(2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESC=CCc1ccc(OC(=O)C2CCCN2C(=O)c2cccnc2)c(OC)c1.O=C(O)C1CCCN1C(=O)c1cccnc1
InChIInChI=1S/C21H22N2O4.C11H12N2O3/c1-3-6-15-9-10-18(19(13-15)26-2)27-21(25)17-8-5-12-23(17)20(24)16-7-4-11-22-14-16;14-10(8-3-1-5-12-7-8)13-6-2-4-9(13)11(15)16/h3-4,7,9-11,13-14,17H,1,5-6,8,12H2,2H3;1,3,5,7,9H,2,4,6H2,(H,15,16)
InChIKeySYTORWFHMLOZHD-UHFFFAOYSA-N
XLogP3.80
TPSA139.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;methyl 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;methyl pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 160589009
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate
CID 122605306
tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 10564407
3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid
CID 44667573
methyl 1-(2-oxo-2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 101432816
(2-methoxy-4-prop-2-enylphenyl) (2S)-pyrrolidine-2-carboxylate
CID 142526411
[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 51100049
(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61137975
1-[3-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid
CID 102553843
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480
(4-nitrophenyl)methyl (2R)-1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 97012490

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid (CID 160975177) is (2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid is C=CCc1ccc(OC(=O)C2CCCN2C(=O)c2cccnc2)c(OC)c1.O=C(O)C1CCCN1C(=O)c1cccnc1.
What is the InChIKey of (2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SYTORWFHMLOZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4.C11H12N2O3/c1-3-6-15-9-10-18(19(13-15)26-2)27-21(25)17-8-5-12-23(17)20(24)16-7-4-11-22-14-16;14-10(8-3-1-5-12-7-8)13-6-2-4-9(13)11(15)16/h3-4,7,9-11,13-14,17H,1,5-6,8,12H2,2H3;1,3,5,7,9H,2,4,6H2,(H,15,16).
What are the key properties of (2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?
(2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 586.65 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 160975177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).