(3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid

C22H21NO4 — CID 120979198

IUPAC(3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)C2c3ccccc3Oc3ccccc32)C[C@@H]1C1CC1
InChIInChI=1S/C22H21NO4/c24-21(23-11-16(13-9-10-13)17(12-23)22(25)26)20-14-5-1-3-7-18(14)27-19-8-4-2-6-15(19)20/h1-8,13,16-17,20H,9-12H2,(H,25,26)/t16-,17+/m1/s1
InChIKeyATTZJKMVPLBOEK-SJORKVTESA-N
MW363.41 g/mol
LogP3.49
Rot. Bonds3

About (3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120979198) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120979198
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)C2c3ccccc3Oc3ccccc32)C[C@@H]1C1CC1
InChIInChI=1S/C22H21NO4/c24-21(23-11-16(13-9-10-13)17(12-23)22(25)26)20-14-5-1-3-7-18(14)27-19-8-4-2-6-15(19)20/h1-8,13,16-17,20H,9-12H2,(H,25,26)/t16-,17+/m1/s1
InChIKeyATTZJKMVPLBOEK-SJORKVTESA-N
XLogP3.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

[3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone
CID 121105783
(3R,4R)-1-(1-benzoylpiperidine-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979842
(4-methylpiperidin-1-yl)-[1-(9H-xanthene-9-carbonyl)piperidin-4-yl]methanone
CID 55950323
(3R,4R)-4-cyclopropyl-1-(2-methyl-2-phenylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979366
(3-phosphanyl-3-azabicyclo[3.1.0]hexan-6-yl)methanamine;9H-xanthene-9-carboxylic acid
CID 159270901
(4-methylsulfonylpiperidin-1-yl)-(9H-xanthen-9-yl)methanone
CID 71805694
sodium;hydride;9H-xanthene-9-carboxylic acid
CID 174314940
(3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 120979845
methyl 1-(9H-xanthene-9-carbonyl)piperidine-4-carboxylate
CID 1147765
(3R,4R)-4-cyclopropyl-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120979125
dimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium
CID 25103491
(4-cyclobutyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone
CID 131703888

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid (CID 120979198) is (3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)C2c3ccccc3Oc3ccccc32)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ATTZJKMVPLBOEK-SJORKVTESA-N. The full InChI is InChI=1S/C22H21NO4/c24-21(23-11-16(13-9-10-13)17(12-23)22(25)26)20-14-5-1-3-7-18(14)27-19-8-4-2-6-15(19)20/h1-8,13,16-17,20H,9-12H2,(H,25,26)/t16-,17+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 3.49, 3 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-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).