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

C14H23FN2O6 — CID 68511774

IUPAC4-[(3S)-3-fluoro-2-hydroxy-6-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)CN1C(=O)CC[C@H](F)C1O
InChIInChI=1S/C14H23FN2O6/c1-14(2,3)23-13(22)16-8(6-11(19)20)7-17-10(18)5-4-9(15)12(17)21/h8-9,12,21H,4-7H2,1-3H3,(H,16,22)(H,19,20)/t8?,9-,12?/m0/s1
InChIKeyXCMJRDDGMCDSFW-XEVUQIKYSA-N
MW334.34 g/mol
LogP0.63
Rot. Bonds5

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

4-[(3S)-3-fluoro-2-hydroxy-6-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 68511774) has the molecular formula C14H23FN2O6 and a molecular weight of 334.34 g/mol. Its IUPAC name is 4-[(3S)-3-fluoro-2-hydroxy-6-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3S)-3-fluoro-2-hydroxy-6-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID68511774
Molecular FormulaC14H23FN2O6
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Name4-[(3S)-3-fluoro-2-hydroxy-6-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)CN1C(=O)CC[C@H](F)C1O
InChIInChI=1S/C14H23FN2O6/c1-14(2,3)23-13(22)16-8(6-11(19)20)7-17-10(18)5-4-9(15)12(17)21/h8-9,12,21H,4-7H2,1-3H3,(H,16,22)(H,19,20)/t8?,9-,12?/m0/s1
InChIKeyXCMJRDDGMCDSFW-XEVUQIKYSA-N
XLogP0.63
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-fluoro-2-hydroxy-6-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-[(3S)-3-fluoro-2-hydroxy-6-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 68511774) is 4-[(3S)-3-fluoro-2-hydroxy-6-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-[(3S)-3-fluoro-2-hydroxy-6-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-[(3S)-3-fluoro-2-hydroxy-6-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)CN1C(=O)CC[C@H](F)C1O.
What is the InChIKey of 4-[(3S)-3-fluoro-2-hydroxy-6-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is XCMJRDDGMCDSFW-XEVUQIKYSA-N. The full InChI is InChI=1S/C14H23FN2O6/c1-14(2,3)23-13(22)16-8(6-11(19)20)7-17-10(18)5-4-9(15)12(17)21/h8-9,12,21H,4-7H2,1-3H3,(H,16,22)(H,19,20)/t8?,9-,12?/m0/s1.
What are the key properties of 4-[(3S)-3-fluoro-2-hydroxy-6-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-[(3S)-3-fluoro-2-hydroxy-6-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 334.34 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-fluoro-2-hydroxy-6-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 68511774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).