(3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid

C20H25NO5 — CID 120978433

IUPAC(3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESC=CCc1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc(OC)c1OC
InChIInChI=1S/C20H25NO5/c1-4-5-13-8-14(9-17(25-2)18(13)26-3)19(22)21-10-15(12-6-7-12)16(11-21)20(23)24/h4,8-9,12,15-16H,1,5-7,10-11H2,2-3H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyLQKHWZYMSCPJRL-CVEARBPZSA-N
MW359.42 g/mol
LogP2.62
Rot. Bonds7

About (3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120978433) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID120978433
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name(3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESC=CCc1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc(OC)c1OC
InChIInChI=1S/C20H25NO5/c1-4-5-13-8-14(9-17(25-2)18(13)26-3)19(22)21-10-15(12-6-7-12)16(11-21)20(23)24/h4,8-9,12,15-16H,1,5-7,10-11H2,2-3H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyLQKHWZYMSCPJRL-CVEARBPZSA-N
XLogP2.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxy-5-prop-2-enylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 71927979
(3R,4R)-1-(3-chloro-5-methoxy-4-propoxybenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979083
(3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120980126
(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562615
(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562614
[3-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride
CID 119485915
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
CID 119624177
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone;hydrochloride
CID 120742608
(3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996854
(3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 120978222
1-[4-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27009194
(3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572626

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid (CID 120978433) is (3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid is C=CCc1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc(OC)c1OC.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LQKHWZYMSCPJRL-CVEARBPZSA-N. The full InChI is InChI=1S/C20H25NO5/c1-4-5-13-8-14(9-17(25-2)18(13)26-3)19(22)21-10-15(12-6-7-12)16(11-21)20(23)24/h4,8-9,12,15-16H,1,5-7,10-11H2,2-3H3,(H,23,24)/t15-,16+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 359.42 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-(3,4-dimethoxy-5-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).