ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C14H25F2NO5 — CID 146569254

IUPACethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCOC(=O)C(F)(F)C(O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H25F2NO5/c1-7-21-11(19)14(15,16)10(18)9(8(2)3)17-12(20)22-13(4,5)6/h8-10,18H,7H2,1-6H3,(H,17,20)/t9-,10?/m0/s1
InChIKeyQZIHUOMGJVSSLC-RGURZIINSA-N
MW325.35 g/mol
LogP2.10
Rot. Bonds6

About ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 146569254) has the molecular formula C14H25F2NO5 and a molecular weight of 325.35 g/mol. Its IUPAC name is ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nameethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID146569254
Molecular FormulaC14H25F2NO5
Molecular Weight325.35 g/mol
Exact Mass325.17
IUPAC Nameethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCOC(=O)C(F)(F)C(O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H25F2NO5/c1-7-21-11(19)14(15,16)10(18)9(8(2)3)17-12(20)22-13(4,5)6/h8-10,18H,7H2,1-6H3,(H,17,20)/t9-,10?/m0/s1
InChIKeyQZIHUOMGJVSSLC-RGURZIINSA-N
XLogP2.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate
CID 14134880
diethyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate
CID 11523062
ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate
CID 134945268
ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate
CID 14503329
tert-butyl N-[(3R)-2-amino-4-methylpentan-3-yl]carbamate
CID 83350039
ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 71742325
ethyl (2R,3S)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129463292
ethyl (4S)-2,2-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 102462911
(2R,3S)-2-fluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 130606798
ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170900777
tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate
CID 6917568
methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10891099

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 146569254) is ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CCOC(=O)C(F)(F)C(O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is QZIHUOMGJVSSLC-RGURZIINSA-N. The full InChI is InChI=1S/C14H25F2NO5/c1-7-21-11(19)14(15,16)10(18)9(8(2)3)17-12(20)22-13(4,5)6/h8-10,18H,7H2,1-6H3,(H,17,20)/t9-,10?/m0/s1.
What are the key properties of ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 325.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 146569254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).