(3-fluoro-4-methylphenyl)methyl (2S)-2-(7H-purin-8-yl)morpholine-4-carboxylate

C18H18FN5O3 — CID 155375938

IUPAC(3-fluoro-4-methylphenyl)methyl (2S)-2-(7H-purin-8-yl)morpholine-4-carboxylate
SMILESCc1ccc(COC(=O)N2CCO[C@H](c3nc4ncncc4[nH]3)C2)cc1F
InChIInChI=1S/C18H18FN5O3/c1-11-2-3-12(6-13(11)19)9-27-18(25)24-4-5-26-15(8-24)17-22-14-7-20-10-21-16(14)23-17/h2-3,6-7,10,15H,4-5,8-9H2,1H3,(H,20,21,22,23)/t15-/m0/s1
InChIKeyCYJDAEKDFHOFGV-HNNXBMFYSA-N
MW371.37 g/mol
LogP2.51
Rot. Bonds3

About (3-fluoro-4-methylphenyl)methyl (2S)-2-(7H-purin-8-yl)morpholine-4-carboxylate

(3-fluoro-4-methylphenyl)methyl (2S)-2-(7H-purin-8-yl)morpholine-4-carboxylate (PubChem CID 155375938) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)methyl (2S)-2-(7H-purin-8-yl)morpholine-4-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)methyl (2S)-2-(7H-purin-8-yl)morpholine-4-carboxylate
PubChem CID155375938
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Name(3-fluoro-4-methylphenyl)methyl (2S)-2-(7H-purin-8-yl)morpholine-4-carboxylate
SMILESCc1ccc(COC(=O)N2CCO[C@H](c3nc4ncncc4[nH]3)C2)cc1F
InChIInChI=1S/C18H18FN5O3/c1-11-2-3-12(6-13(11)19)9-27-18(25)24-4-5-26-15(8-24)17-22-14-7-20-10-21-16(14)23-17/h2-3,6-7,10,15H,4-5,8-9H2,1H3,(H,20,21,22,23)/t15-/m0/s1
InChIKeyCYJDAEKDFHOFGV-HNNXBMFYSA-N
XLogP2.51
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)methyl (2S)-2-(7H-purin-8-yl)morpholine-4-carboxylate?
The IUPAC name of (3-fluoro-4-methylphenyl)methyl (2S)-2-(7H-purin-8-yl)morpholine-4-carboxylate (CID 155375938) is (3-fluoro-4-methylphenyl)methyl (2S)-2-(7H-purin-8-yl)morpholine-4-carboxylate.
What is the SMILES notation for (3-fluoro-4-methylphenyl)methyl (2S)-2-(7H-purin-8-yl)morpholine-4-carboxylate?
The canonical SMILES for (3-fluoro-4-methylphenyl)methyl (2S)-2-(7H-purin-8-yl)morpholine-4-carboxylate is Cc1ccc(COC(=O)N2CCO[C@H](c3nc4ncncc4[nH]3)C2)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)methyl (2S)-2-(7H-purin-8-yl)morpholine-4-carboxylate?
The InChIKey is CYJDAEKDFHOFGV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-11-2-3-12(6-13(11)19)9-27-18(25)24-4-5-26-15(8-24)17-22-14-7-20-10-21-16(14)23-17/h2-3,6-7,10,15H,4-5,8-9H2,1H3,(H,20,21,22,23)/t15-/m0/s1.
What are the key properties of (3-fluoro-4-methylphenyl)methyl (2S)-2-(7H-purin-8-yl)morpholine-4-carboxylate?
(3-fluoro-4-methylphenyl)methyl (2S)-2-(7H-purin-8-yl)morpholine-4-carboxylate has a molecular weight of 371.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)methyl (2S)-2-(7H-purin-8-yl)morpholine-4-carboxylate is sourced from PubChem (CID 155375938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).