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

C12H21F2NO5 — CID 102462911

IUPACethyl (4S)-2,2-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)C(F)(F)C[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21F2NO5/c1-5-19-9(17)12(13,14)6-8(7-16)15-10(18)20-11(2,3)4/h8,16H,5-7H2,1-4H3,(H,15,18)/t8-/m0/s1
InChIKeyKEZLKRSQKRZSHJ-QMMMGPOBSA-N
MW297.30 g/mol
LogP1.46
Rot. Bonds6

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

ethyl (4S)-2,2-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 102462911) has the molecular formula C12H21F2NO5 and a molecular weight of 297.30 g/mol. Its IUPAC name is ethyl (4S)-2,2-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nameethyl (4S)-2,2-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID102462911
Molecular FormulaC12H21F2NO5
Molecular Weight297.30 g/mol
Exact Mass297.14
IUPAC Nameethyl (4S)-2,2-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)C(F)(F)C[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21F2NO5/c1-5-19-9(17)12(13,14)6-8(7-16)15-10(18)20-11(2,3)4/h8,16H,5-7H2,1-4H3,(H,15,18)/t8-/m0/s1
InChIKeyKEZLKRSQKRZSHJ-QMMMGPOBSA-N
XLogP1.46
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (4S)-2,2-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

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Related Compounds

tert-butyl N-(5,5,5-trifluoro-1-hydroxypentan-2-yl)carbamate
CID 86710332
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-(1,5-dihydroxy-4,4-dimethylpentan-2-yl)carbamate
CID 20792131
ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170900777
ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
tert-butyl N-[(2R)-4-amino-1-hydroxy-4-oxobutan-2-yl]carbamate
CID 51387393
tert-butyl N-(4-amino-1-hydroxy-4-oxobutan-2-yl)carbamate
CID 53396005
tert-butyl N-(1-hydroxy-5-methoxy-4,4-dimethylpentan-2-yl)carbamate
CID 72529602
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657
ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 146569254
tert-butyl N-[(2S)-1-ethylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 23650782
ethyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 163278641

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2,2-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of ethyl (4S)-2,2-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 102462911) is ethyl (4S)-2,2-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for ethyl (4S)-2,2-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for ethyl (4S)-2,2-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCOC(=O)C(F)(F)C[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (4S)-2,2-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is KEZLKRSQKRZSHJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21F2NO5/c1-5-19-9(17)12(13,14)6-8(7-16)15-10(18)20-11(2,3)4/h8,16H,5-7H2,1-4H3,(H,15,18)/t8-/m0/s1.
What are the key properties of ethyl (4S)-2,2-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
ethyl (4S)-2,2-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 297.30 g/mol, XLogP of 1.46, 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-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 102462911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).