2-[2-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

C18H28N4O5 — CID 72843206

IUPAC2-[2-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cnc(N2C[C@@H](CO)[C@H](CO)C2)nc1N1CCOCC1
InChIInChI=1S/C18H28N4O5/c1-18(2,16(25)26)14-7-19-17(20-15(14)21-3-5-27-6-4-21)22-8-12(10-23)13(9-22)11-24/h7,12-13,23-24H,3-6,8-11H2,1-2H3,(H,25,26)/t12-,13-/m0/s1
InChIKeyIXLBMCUVOHTEDP-STQMWFEESA-N
MW380.45 g/mol
LogP-0.29
Rot. Bonds6

About 2-[2-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

2-[2-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 72843206) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[2-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID72843206
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name2-[2-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cnc(N2C[C@@H](CO)[C@H](CO)C2)nc1N1CCOCC1
InChIInChI=1S/C18H28N4O5/c1-18(2,16(25)26)14-7-19-17(20-15(14)21-3-5-27-6-4-21)22-8-12(10-23)13(9-22)11-24/h7,12-13,23-24H,3-6,8-11H2,1-2H3,(H,25,26)/t12-,13-/m0/s1
InChIKeyIXLBMCUVOHTEDP-STQMWFEESA-N
XLogP-0.29
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid (CID 72843206) is 2-[2-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1cnc(N2C[C@@H](CO)[C@H](CO)C2)nc1N1CCOCC1.
What is the InChIKey of 2-[2-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is IXLBMCUVOHTEDP-STQMWFEESA-N. The full InChI is InChI=1S/C18H28N4O5/c1-18(2,16(25)26)14-7-19-17(20-15(14)21-3-5-27-6-4-21)22-8-12(10-23)13(9-22)11-24/h7,12-13,23-24H,3-6,8-11H2,1-2H3,(H,25,26)/t12-,13-/m0/s1.
What are the key properties of 2-[2-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid?
2-[2-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 380.45 g/mol, XLogP of -0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 72843206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).