(3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

C19H24N4O3 — CID 133134373

IUPAC(3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@H]1CN(Cc2cnc(N(C)C)nc2)C[C@@H]1C(=O)O
InChIInChI=1S/C19H24N4O3/c1-22(2)19-20-8-13(9-21-19)10-23-11-15(16(12-23)18(24)25)14-6-4-5-7-17(14)26-3/h4-9,15-16H,10-12H2,1-3H3,(H,24,25)/t15-,16+/m1/s1
InChIKeyMVBPAZCRRBOUIH-CVEARBPZSA-N
MW356.43 g/mol
LogP1.85
Rot. Bonds6

About (3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 133134373) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is (3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID133134373
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name(3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@H]1CN(Cc2cnc(N(C)C)nc2)C[C@@H]1C(=O)O
InChIInChI=1S/C19H24N4O3/c1-22(2)19-20-8-13(9-21-19)10-23-11-15(16(12-23)18(24)25)14-6-4-5-7-17(14)26-3/h4-9,15-16H,10-12H2,1-3H3,(H,24,25)/t15-,16+/m1/s1
InChIKeyMVBPAZCRRBOUIH-CVEARBPZSA-N
XLogP1.85
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70716953
(3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70756417
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3R,4S)-1-[(4-acetylphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133136093
(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133115029
(3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70736731
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
(3R,4S)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid
CID 164634905
(3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid
CID 70742169
(3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70722013
(3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344447
[1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92633027

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 133134373) is (3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccccc1[C@H]1CN(Cc2cnc(N(C)C)nc2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MVBPAZCRRBOUIH-CVEARBPZSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-22(2)19-20-8-13(9-21-19)10-23-11-15(16(12-23)18(24)25)14-6-4-5-7-17(14)26-3/h4-9,15-16H,10-12H2,1-3H3,(H,24,25)/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 356.43 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133134373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).