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

C20H26N4O3 — CID 70786136

IUPAC(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(Cc3cnc(NC(C)C)nc3)C[C@H]2C(=O)O)c1
InChIInChI=1S/C20H26N4O3/c1-13(2)23-20-21-8-14(9-22-20)10-24-11-17(18(12-24)19(25)26)15-5-4-6-16(7-15)27-3/h4-9,13,17-18H,10-12H2,1-3H3,(H,25,26)(H,21,22,23)/t17-,18+/m0/s1
InChIKeyUCQFHCAHMSAKAT-ZWKOTPCHSA-N
MW370.45 g/mol
LogP2.61
Rot. Bonds7

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

(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 70786136) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID70786136
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(Cc3cnc(NC(C)C)nc3)C[C@H]2C(=O)O)c1
InChIInChI=1S/C20H26N4O3/c1-13(2)23-20-21-8-14(9-22-20)10-24-11-17(18(12-24)19(25)26)15-5-4-6-16(7-15)27-3/h4-9,13,17-18H,10-12H2,1-3H3,(H,25,26)(H,21,22,23)/t17-,18+/m0/s1
InChIKeyUCQFHCAHMSAKAT-ZWKOTPCHSA-N
XLogP2.61
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 70738871
(3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70720231
(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70782718
1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 53405946
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 58977900
(3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 166267858
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
(3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70747427
(3S,4R)-1-[(2R)-2-acetamidopropanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 166323984

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 70786136) is (3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid is COc1cccc([C@@H]2CN(Cc3cnc(NC(C)C)nc3)C[C@H]2C(=O)O)c1.
What is the InChIKey of (3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UCQFHCAHMSAKAT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-13(2)23-20-21-8-14(9-22-20)10-24-11-17(18(12-24)19(25)26)15-5-4-6-16(7-15)27-3/h4-9,13,17-18H,10-12H2,1-3H3,(H,25,26)(H,21,22,23)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70786136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).