2-fluoroethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C16H22FNO4 — CID 166447151

IUPAC2-fluoroethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OCCF
InChIInChI=1S/C16H22FNO4/c1-16(2,3)22-15(20)18-13(14(19)21-10-9-17)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyDRFPJIRFCZNXBO-ZDUSSCGKSA-N
MW311.35 g/mol
LogP2.64
Rot. Bonds6

About 2-fluoroethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

2-fluoroethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 166447151) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-fluoroethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name2-fluoroethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID166447151
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name2-fluoroethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OCCF
InChIInChI=1S/C16H22FNO4/c1-16(2,3)22-15(20)18-13(14(19)21-10-9-17)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyDRFPJIRFCZNXBO-ZDUSSCGKSA-N
XLogP2.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of 2-fluoroethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 166447151) is 2-fluoroethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for 2-fluoroethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for 2-fluoroethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OCCF.
What is the InChIKey of 2-fluoroethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is DRFPJIRFCZNXBO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-16(2,3)22-15(20)18-13(14(19)21-10-9-17)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,20)/t13-/m0/s1.
What are the key properties of 2-fluoroethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
2-fluoroethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 311.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 166447151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).