(3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid

C20H25N3O2 — CID 70722013

IUPAC(3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCc1ncc(CN2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)cn1
InChIInChI=1S/C20H25N3O2/c1-3-6-19-21-9-15(10-22-19)11-23-12-17(18(13-23)20(24)25)16-8-5-4-7-14(16)2/h4-5,7-10,17-18H,3,6,11-13H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyZOBYONHXNMZKTM-ZWKOTPCHSA-N
MW339.44 g/mol
LogP3.04
Rot. Bonds6

About (3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 70722013) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID70722013
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCc1ncc(CN2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)cn1
InChIInChI=1S/C20H25N3O2/c1-3-6-19-21-9-15(10-22-19)11-23-12-17(18(13-23)20(24)25)16-8-5-4-7-14(16)2/h4-5,7-10,17-18H,3,6,11-13H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyZOBYONHXNMZKTM-ZWKOTPCHSA-N
XLogP3.04
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70756417
(3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70778021
(3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70744984
1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylic acid
CID 23157106
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
(3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133134373
(3S,4R)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70716953
(3S,4R)-4-(2-methylphenyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 70762065
(3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70712849
1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid
CID 75217579
(3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 175983803
(3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 71650307

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid (CID 70722013) is (3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid is CCCc1ncc(CN2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)cn1.
What is the InChIKey of (3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZOBYONHXNMZKTM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-3-6-19-21-9-15(10-22-19)11-23-12-17(18(13-23)20(24)25)16-8-5-4-7-14(16)2/h4-5,7-10,17-18H,3,6,11-13H2,1-2H3,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70722013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).