propan-2-yl (3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C17H29FN2O6 — CID 68513008

IUPACpropan-2-yl (3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)OC(=O)C[C@@H](CN1C(=O)CCC(F)C1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H29FN2O6/c1-10(2)25-14(22)8-11(19-16(24)26-17(3,4)5)9-20-13(21)7-6-12(18)15(20)23/h10-12,15,23H,6-9H2,1-5H3,(H,19,24)/t11-,12?,15?/m0/s1
InChIKeyCEIWRCVKERVYEO-BZUNDVKYSA-N
MW376.43 g/mol
LogP1.50
Rot. Bonds6

About propan-2-yl (3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

propan-2-yl (3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 68513008) has the molecular formula C17H29FN2O6 and a molecular weight of 376.43 g/mol. Its IUPAC name is propan-2-yl (3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID68513008
Molecular FormulaC17H29FN2O6
Molecular Weight376.43 g/mol
Exact Mass376.20
IUPAC Namepropan-2-yl (3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)OC(=O)C[C@@H](CN1C(=O)CCC(F)C1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H29FN2O6/c1-10(2)25-14(22)8-11(19-16(24)26-17(3,4)5)9-20-13(21)7-6-12(18)15(20)23/h10-12,15,23H,6-9H2,1-5H3,(H,19,24)/t11-,12?,15?/m0/s1
InChIKeyCEIWRCVKERVYEO-BZUNDVKYSA-N
XLogP1.50
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of propan-2-yl (3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 68513008) is propan-2-yl (3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for propan-2-yl (3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for propan-2-yl (3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)OC(=O)C[C@@H](CN1C(=O)CCC(F)C1O)NC(=O)OC(C)(C)C.
What is the InChIKey of propan-2-yl (3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is CEIWRCVKERVYEO-BZUNDVKYSA-N. The full InChI is InChI=1S/C17H29FN2O6/c1-10(2)25-14(22)8-11(19-16(24)26-17(3,4)5)9-20-13(21)7-6-12(18)15(20)23/h10-12,15,23H,6-9H2,1-5H3,(H,19,24)/t11-,12?,15?/m0/s1.
What are the key properties of propan-2-yl (3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
propan-2-yl (3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 376.43 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 68513008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).