2-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid

C17H19N3O3 — CID 97205561

IUPAC2-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid
SMILESCc1ccccc1[C@@]1(O)CCN(c2ncncc2CC(=O)O)C1
InChIInChI=1S/C17H19N3O3/c1-12-4-2-3-5-14(12)17(23)6-7-20(10-17)16-13(8-15(21)22)9-18-11-19-16/h2-5,9,11,23H,6-8,10H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyPHWOZKREFBSDNB-QGZVFWFLSA-N
MW313.36 g/mol
LogP1.51
Rot. Bonds4

About 2-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid

2-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid (PubChem CID 97205561) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid
PubChem CID97205561
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid
SMILESCc1ccccc1[C@@]1(O)CCN(c2ncncc2CC(=O)O)C1
InChIInChI=1S/C17H19N3O3/c1-12-4-2-3-5-14(12)17(23)6-7-20(10-17)16-13(8-15(21)22)9-18-11-19-16/h2-5,9,11,23H,6-8,10H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyPHWOZKREFBSDNB-QGZVFWFLSA-N
XLogP1.51
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid (CID 97205561) is 2-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid is Cc1ccccc1[C@@]1(O)CCN(c2ncncc2CC(=O)O)C1.
What is the InChIKey of 2-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid?
The InChIKey is PHWOZKREFBSDNB-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-4-2-3-5-14(12)17(23)6-7-20(10-17)16-13(8-15(21)22)9-18-11-19-16/h2-5,9,11,23H,6-8,10H2,1H3,(H,21,22)/t17-/m1/s1.
What are the key properties of 2-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid?
2-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid has a molecular weight of 313.36 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 97205561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).