(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

C19H21NO4 — CID 70736118

IUPAC(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)c(C)o1
InChIInChI=1S/C19H21NO4/c1-11-6-4-5-7-14(11)16-9-20(10-17(16)19(22)23)18(21)15-8-12(2)24-13(15)3/h4-8,16-17H,9-10H2,1-3H3,(H,22,23)/t16-,17+/m0/s1
InChIKeyLPLPPFVOJNNDHR-DLBZAZTESA-N
MW327.38 g/mol
LogP3.15
Rot. Bonds3

About (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70736118) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70736118
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)c(C)o1
InChIInChI=1S/C19H21NO4/c1-11-6-4-5-7-14(11)16-9-20(10-17(16)19(22)23)18(21)15-8-12(2)24-13(15)3/h4-8,16-17H,9-10H2,1-3H3,(H,22,23)/t16-,17+/m0/s1
InChIKeyLPLPPFVOJNNDHR-DLBZAZTESA-N
XLogP3.15
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-Isobutyl-2-methyl-furan-3-carbonyl)-amino]-butyric acid
CID 2932477
(4-Benzylpiperidin-1-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 1245621
1-(2,5-Dimethylfuran-3-carbonyl)piperidine-4-carboxylic acid
CID 2813437
[1-(3-Furoyl)-3-piperidinyl](3-isopropoxyphenyl)methanone
CID 16189901
3,4-dihydro-1H-isoquinolin-2-yl-(2,5-dimethylfuran-3-yl)methanone
CID 18108187
2-[(2,5-Dimethyl-furan-3-carbonyl)-amino]-3-phenyl-propionic acid
CID 2896685
Ethyl 4-(4-methoxybenzyl)-1-(2-methyl-3-furoyl)-4-piperidinecarboxylate
CID 16189694
Ethyl 1-(3-furoyl)-4-(2-phenylethyl)-4-piperidinecarboxylate
CID 16190386
Ethyl 1-(3-furoyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16190620
Ethyl 1-(3-furoyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate
CID 24790353
Ethyl 1-(2,5-dimethyl-3-furoyl)-3-(3-methoxybenzyl)-3-piperidinecarboxylate
CID 24790509
(2,5-Difluorophenyl)[1-(2,5-dimethyl-3-furoyl)piperidin-3-yl]methanone
CID 16190648

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 70736118) is (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1cc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)c(C)o1.
What is the InChIKey of (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LPLPPFVOJNNDHR-DLBZAZTESA-N. The full InChI is InChI=1S/C19H21NO4/c1-11-6-4-5-7-14(11)16-9-20(10-17(16)19(22)23)18(21)15-8-12(2)24-13(15)3/h4-8,16-17H,9-10H2,1-3H3,(H,22,23)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70736118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).