(2R,3R)-3-tert-butyl-2-fluoropent-4-enoic acid

C9H15FO2 — CID 102124542

IUPAC(2R,3R)-3-tert-butyl-2-fluoropent-4-enoic acid
SMILESC=C[C@@H]([C@@H](F)C(=O)O)C(C)(C)C
InChIInChI=1S/C9H15FO2/c1-5-6(9(2,3)4)7(10)8(11)12/h5-7H,1H2,2-4H3,(H,11,12)/t6-,7+/m0/s1
InChIKeyZRTBPHHARXXFQA-NKWVEPMBSA-N
MW174.21 g/mol
LogP2.26
Rot. Bonds3

About (2R,3R)-3-tert-butyl-2-fluoropent-4-enoic acid

(2R,3R)-3-tert-butyl-2-fluoropent-4-enoic acid (PubChem CID 102124542) has the molecular formula C9H15FO2 and a molecular weight of 174.21 g/mol. Its IUPAC name is (2R,3R)-3-tert-butyl-2-fluoropent-4-enoic acid.

Molecular Properties

Compound Name(2R,3R)-3-tert-butyl-2-fluoropent-4-enoic acid
PubChem CID102124542
Molecular FormulaC9H15FO2
Molecular Weight174.21 g/mol
Exact Mass174.11
IUPAC Name(2R,3R)-3-tert-butyl-2-fluoropent-4-enoic acid
SMILESC=C[C@@H]([C@@H](F)C(=O)O)C(C)(C)C
InChIInChI=1S/C9H15FO2/c1-5-6(9(2,3)4)7(10)8(11)12/h5-7H,1H2,2-4H3,(H,11,12)/t6-,7+/m0/s1
InChIKeyZRTBPHHARXXFQA-NKWVEPMBSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-tert-butyl-2-fluoropent-4-enoic acid
CID 102124540
3-fluoro-2,2-dimethylpent-4-enoic acid
CID 55302929
azane;2-fluorobut-3-enoic acid
CID 173159919
(2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one
CID 158678259
2-(trifluoromethyl)but-3-enoic acid
CID 87955946
1-carboxyprop-2-enyl(trimethyl)azanium
CID 22239387
2,3,3-trimethylpent-4-enoic acid
CID 549584
(2R,3S)-2-hydroxy-2,3-dimethylpent-4-enoic acid
CID 13026554
2-(2,2-difluoroethyl)-3,3-dimethylbutanoic acid
CID 83137201
(2R,3R)-2-hydroxy-2,3-dimethylpent-4-enoic acid
CID 13026555
2-propan-2-yloxybut-3-enoic acid
CID 14067221
(2R,3S)-2-fluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 130606798

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-tert-butyl-2-fluoropent-4-enoic acid?
The IUPAC name of (2R,3R)-3-tert-butyl-2-fluoropent-4-enoic acid (CID 102124542) is (2R,3R)-3-tert-butyl-2-fluoropent-4-enoic acid.
What is the SMILES notation for (2R,3R)-3-tert-butyl-2-fluoropent-4-enoic acid?
The canonical SMILES for (2R,3R)-3-tert-butyl-2-fluoropent-4-enoic acid is C=C[C@@H]([C@@H](F)C(=O)O)C(C)(C)C.
What is the InChIKey of (2R,3R)-3-tert-butyl-2-fluoropent-4-enoic acid?
The InChIKey is ZRTBPHHARXXFQA-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H15FO2/c1-5-6(9(2,3)4)7(10)8(11)12/h5-7H,1H2,2-4H3,(H,11,12)/t6-,7+/m0/s1.
What are the key properties of (2R,3R)-3-tert-butyl-2-fluoropent-4-enoic acid?
(2R,3R)-3-tert-butyl-2-fluoropent-4-enoic acid has a molecular weight of 174.21 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-tert-butyl-2-fluoropent-4-enoic acid is sourced from PubChem (CID 102124542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).