(3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

C19H27N3O4 — CID 133124749

IUPAC(3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCC1NNC(C(=O)N2C[C@H](C(=O)O)[C@@H](c3cccc(OC)c3)C2)C1C
InChIInChI=1S/C19H27N3O4/c1-4-16-11(2)17(21-20-16)18(23)22-9-14(15(10-22)19(24)25)12-6-5-7-13(8-12)26-3/h5-8,11,14-17,20-21H,4,9-10H2,1-3H3,(H,24,25)/t11?,14-,15+,16?,17?/m1/s1
InChIKeyBIOCFNVCNFSZNA-WRLYHLPZSA-N
MW361.44 g/mol
LogP1.21
Rot. Bonds5

About (3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 133124749) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID133124749
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCC1NNC(C(=O)N2C[C@H](C(=O)O)[C@@H](c3cccc(OC)c3)C2)C1C
InChIInChI=1S/C19H27N3O4/c1-4-16-11(2)17(21-20-16)18(23)22-9-14(15(10-22)19(24)25)12-6-5-7-13(8-12)26-3/h5-8,11,14-17,20-21H,4,9-10H2,1-3H3,(H,24,25)/t11?,14-,15+,16?,17?/m1/s1
InChIKeyBIOCFNVCNFSZNA-WRLYHLPZSA-N
XLogP1.21
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133114687
(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 72870647
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3S,4R)-1-[(2R)-2-acetamidopropanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 166323984
(3R,4R)-4-cyclopropyl-1-[2-(3-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120979232
(3R,4S)-1-[2-(dimethylcarbamoylamino)acetyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133127070
(3S,4R)-4-(3-methoxyphenyl)-1-(3-pyridin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70788176
(3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70747427
(3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133113648
(3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
CID 70757081

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 133124749) is (3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCC1NNC(C(=O)N2C[C@H](C(=O)O)[C@@H](c3cccc(OC)c3)C2)C1C.
What is the InChIKey of (3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BIOCFNVCNFSZNA-WRLYHLPZSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-4-16-11(2)17(21-20-16)18(23)22-9-14(15(10-22)19(24)25)12-6-5-7-13(8-12)26-3/h5-8,11,14-17,20-21H,4,9-10H2,1-3H3,(H,24,25)/t11?,14-,15+,16?,17?/m1/s1.
What are the key properties of (3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(5-ethyl-4-methylpyrazolidine-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133124749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).