ditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride

C13H25ClFNO4 — CID 155412583

IUPACditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@@H](N)C[C@H](F)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C13H24FNO4.ClH/c1-12(2,3)18-10(16)8(14)7-9(15)11(17)19-13(4,5)6;/h8-9H,7,15H2,1-6H3;1H/t8-,9-;/m0./s1
InChIKeyUFRLJCVVBPAIGK-OZZZDHQUSA-N
MW313.80 g/mol
LogP2.15
Rot. Bonds4

About ditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride

ditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride (PubChem CID 155412583) has the molecular formula C13H25ClFNO4 and a molecular weight of 313.80 g/mol. Its IUPAC name is ditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride.

Molecular Properties

Compound Nameditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride
PubChem CID155412583
Molecular FormulaC13H25ClFNO4
Molecular Weight313.80 g/mol
Exact Mass313.15
IUPAC Nameditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@@H](N)C[C@H](F)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C13H24FNO4.ClH/c1-12(2,3)18-10(16)8(14)7-9(15)11(17)19-13(4,5)6;/h8-9H,7,15H2,1-6H3;1H/t8-,9-;/m0./s1
InChIKeyUFRLJCVVBPAIGK-OZZZDHQUSA-N
XLogP2.15
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2,4-diaminopentanoate;hydrochloride
CID 73010870
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tert-butyl (2R)-2-aminobutanoate
CID 13283520
1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
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CID 170904338
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
tert-butyl 2-amino-5-fluoropentanoate
CID 5323645
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
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CID 167716853

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride?
The IUPAC name of ditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride (CID 155412583) is ditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride.
What is the SMILES notation for ditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride?
The canonical SMILES for ditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride is CC(C)(C)OC(=O)[C@@H](N)C[C@H](F)C(=O)OC(C)(C)C.Cl.
What is the InChIKey of ditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride?
The InChIKey is UFRLJCVVBPAIGK-OZZZDHQUSA-N. The full InChI is InChI=1S/C13H24FNO4.ClH/c1-12(2,3)18-10(16)8(14)7-9(15)11(17)19-13(4,5)6;/h8-9H,7,15H2,1-6H3;1H/t8-,9-;/m0./s1.
What are the key properties of ditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride?
ditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride has a molecular weight of 313.80 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride is sourced from PubChem (CID 155412583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).