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

C14H22F2N2O6 — CID 68512914

IUPAC(3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1C(=O)CCC(F)(F)C1O
InChIInChI=1S/C14H22F2N2O6/c1-13(2,3)24-12(23)17-8(6-10(20)21)7-18-9(19)4-5-14(15,16)11(18)22/h8,11,22H,4-7H2,1-3H3,(H,17,23)(H,20,21)/t8-,11?/m0/s1
InChIKeySGMPYHGROAXYFZ-YMNIQAILSA-N
MW352.33 g/mol
LogP0.93
Rot. Bonds5

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

(3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 68512914) has the molecular formula C14H22F2N2O6 and a molecular weight of 352.33 g/mol. Its IUPAC name is (3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID68512914
Molecular FormulaC14H22F2N2O6
Molecular Weight352.33 g/mol
Exact Mass352.14
IUPAC Name(3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1C(=O)CCC(F)(F)C1O
InChIInChI=1S/C14H22F2N2O6/c1-13(2,3)24-12(23)17-8(6-10(20)21)7-18-9(19)4-5-14(15,16)11(18)22/h8,11,22H,4-7H2,1-3H3,(H,17,23)(H,20,21)/t8-,11?/m0/s1
InChIKeySGMPYHGROAXYFZ-YMNIQAILSA-N
XLogP0.93
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid
CID 66553308
4-(5,5-Difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 56941103
1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate
CID 59625480
tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66553307
Tert-butyl 4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66611898
4-((S)-2-Amino-4-carboxy-butyryl)-piperazine-1-carboxylic acid ethyl ester trifluoroacetate salt
CID 66771955
4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoic acid
CID 66969473
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 66969581
(S)-3-t-butoxycarbonylamino-4-(3,3-difluoro-2,6-dioxo-piperidin-1-yl)-butyric acid
CID 68508141
4-(3,3-Difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68508147
(3S)-4-(3-fluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68511772
4-[(3S)-3-fluoro-2-hydroxy-6-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 68511774

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 68512914) is (3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1C(=O)CCC(F)(F)C1O.
What is the InChIKey of (3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is SGMPYHGROAXYFZ-YMNIQAILSA-N. The full InChI is InChI=1S/C14H22F2N2O6/c1-13(2,3)24-12(23)17-8(6-10(20)21)7-18-9(19)4-5-14(15,16)11(18)22/h8,11,22H,4-7H2,1-3H3,(H,17,23)(H,20,21)/t8-,11?/m0/s1.
What are the key properties of (3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 352.33 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,3-difluoro-2-hydroxy-6-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 68512914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).