methyl (2S)-3-[4-(3-fluorocyclobutyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H26FNO5 — CID 66868905

IUPACmethyl (2S)-3-[4-(3-fluorocyclobutyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC2CC(F)C2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H26FNO5/c1-19(2,3)26-18(23)21-16(17(22)24-4)9-12-5-7-14(8-6-12)25-15-10-13(20)11-15/h5-8,13,15-16H,9-11H2,1-4H3,(H,21,23)/t13?,15?,16-/m0/s1
InChIKeySQNWJAIOGLFRTJ-BCLQGDPASA-N
MW367.42 g/mol
LogP3.17
Rot. Bonds6

About methyl (2S)-3-[4-(3-fluorocyclobutyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-(3-fluorocyclobutyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 66868905) has the molecular formula C19H26FNO5 and a molecular weight of 367.42 g/mol. Its IUPAC name is methyl (2S)-3-[4-(3-fluorocyclobutyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(3-fluorocyclobutyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID66868905
Molecular FormulaC19H26FNO5
Molecular Weight367.42 g/mol
Exact Mass367.18
IUPAC Namemethyl (2S)-3-[4-(3-fluorocyclobutyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC2CC(F)C2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H26FNO5/c1-19(2,3)26-18(23)21-16(17(22)24-4)9-12-5-7-14(8-6-12)25-15-10-13(20)11-15/h5-8,13,15-16H,9-11H2,1-4H3,(H,21,23)/t13?,15?,16-/m0/s1
InChIKeySQNWJAIOGLFRTJ-BCLQGDPASA-N
XLogP3.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(3-fluorocyclobutyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(3-fluorocyclobutyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 66868905) is methyl (2S)-3-[4-(3-fluorocyclobutyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(3-fluorocyclobutyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(3-fluorocyclobutyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(OC2CC(F)C2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[4-(3-fluorocyclobutyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is SQNWJAIOGLFRTJ-BCLQGDPASA-N. The full InChI is InChI=1S/C19H26FNO5/c1-19(2,3)26-18(23)21-16(17(22)24-4)9-12-5-7-14(8-6-12)25-15-10-13(20)11-15/h5-8,13,15-16H,9-11H2,1-4H3,(H,21,23)/t13?,15?,16-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(3-fluorocyclobutyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[4-(3-fluorocyclobutyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 367.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(3-fluorocyclobutyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 66868905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).