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

C19H25N3O3 — CID 166267858

IUPAC(3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(Cc3cnn(C(C)C)c3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H25N3O3/c1-13(2)22-10-14(8-20-22)9-21-11-17(18(12-21)19(23)24)15-4-6-16(25-3)7-5-15/h4-8,10,13,17-18H,9,11-12H2,1-3H3,(H,23,24)/t17-,18+/m0/s1
InChIKeyMBZNTPWEKXPMQP-ZWKOTPCHSA-N
MW343.43 g/mol
LogP2.77
Rot. Bonds6

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

(3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 166267858) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID166267858
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(Cc3cnn(C(C)C)c3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H25N3O3/c1-13(2)22-10-14(8-20-22)9-21-11-17(18(12-21)19(23)24)15-4-6-16(25-3)7-5-15/h4-8,10,13,17-18H,9,11-12H2,1-3H3,(H,23,24)/t17-,18+/m0/s1
InChIKeyMBZNTPWEKXPMQP-ZWKOTPCHSA-N
XLogP2.77
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-(4-methoxyphenyl)-1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 166291486
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
(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)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 70786136
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
(3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 16674834
4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid
CID 135307106
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(2,4-dimethoxyphenyl)-[(3R)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 25364455
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
(3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70731942

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (CID 166267858) is (3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2CN(Cc3cnn(C(C)C)c3)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MBZNTPWEKXPMQP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13(2)22-10-14(8-20-22)9-21-11-17(18(12-21)19(23)24)15-4-6-16(25-3)7-5-15/h4-8,10,13,17-18H,9,11-12H2,1-3H3,(H,23,24)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 343.43 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166267858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).