(3S,4R)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

C20H24N4O3 — CID 70705910

IUPAC(3S,4R)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc(N3CCOCC3)nc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H24N4O3/c25-19(26)18-14-23(13-17(18)16-4-2-1-3-5-16)12-15-10-21-20(22-11-15)24-6-8-27-9-7-24/h1-5,10-11,17-18H,6-9,12-14H2,(H,25,26)/t17-,18+/m0/s1
InChIKeyQDVQJNUASFYQSX-ZWKOTPCHSA-N
MW368.44 g/mol
LogP1.61
Rot. Bonds5

About (3S,4R)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 70705910) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (3S,4R)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID70705910
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(3S,4R)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc(N3CCOCC3)nc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H24N4O3/c25-19(26)18-14-23(13-17(18)16-4-2-1-3-5-16)12-15-10-21-20(22-11-15)24-6-8-27-9-7-24/h1-5,10-11,17-18H,6-9,12-14H2,(H,25,26)/t17-,18+/m0/s1
InChIKeyQDVQJNUASFYQSX-ZWKOTPCHSA-N
XLogP1.61
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 70705910) is (3S,4R)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cnc(N3CCOCC3)nc2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is QDVQJNUASFYQSX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-19(26)18-14-23(13-17(18)16-4-2-1-3-5-16)12-15-10-21-20(22-11-15)24-6-8-27-9-7-24/h1-5,10-11,17-18H,6-9,12-14H2,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 368.44 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70705910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).