(3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid

C18H23NO4 — CID 120978205

IUPAC(3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1
InChIInChI=1S/C18H23NO4/c1-23-14-7-2-12(3-8-14)4-9-17(20)19-10-15(13-5-6-13)16(11-19)18(21)22/h2-3,7-8,13,15-16H,4-6,9-11H2,1H3,(H,21,22)/t15-,16+/m1/s1
InChIKeyIBQMDDUOLIWHMO-CVEARBPZSA-N
MW317.38 g/mol
LogP2.20
Rot. Bonds6

About (3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120978205) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID120978205
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1
InChIInChI=1S/C18H23NO4/c1-23-14-7-2-12(3-8-14)4-9-17(20)19-10-15(13-5-6-13)16(11-19)18(21)22/h2-3,7-8,13,15-16H,4-6,9-11H2,1H3,(H,21,22)/t15-,16+/m1/s1
InChIKeyIBQMDDUOLIWHMO-CVEARBPZSA-N
XLogP2.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 120979845
3-(4-methoxyphenyl)-1-[4-[3-(4-methoxyphenyl)propanoyl]-2,5-dimethylpiperazin-1-yl]propan-1-one
CID 4229113
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
(3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 120979850
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
(3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid
CID 86283350
(3R,4R)-4-cyclopropyl-1-[2-(4-propoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979396
(3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979912
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884
(3R,4R)-4-cyclopropyl-1-pentanoylpyrrolidine-3-carboxylic acid
CID 120978564
(3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 133109698
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 114510009

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid (CID 120978205) is (3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid is COc1ccc(CCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IBQMDDUOLIWHMO-CVEARBPZSA-N. The full InChI is InChI=1S/C18H23NO4/c1-23-14-7-2-12(3-8-14)4-9-17(20)19-10-15(13-5-6-13)16(11-19)18(21)22/h2-3,7-8,13,15-16H,4-6,9-11H2,1H3,(H,21,22)/t15-,16+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).