ethyl (3R,4S)-3-chloro-4-hydroxypentanoate

C7H13ClO3 — CID 15936348

IUPACethyl (3R,4S)-3-chloro-4-hydroxypentanoate
SMILESCCOC(=O)C[C@@H](Cl)[C@H](C)O
InChIInChI=1S/C7H13ClO3/c1-3-11-7(10)4-6(8)5(2)9/h5-6,9H,3-4H2,1-2H3/t5-,6+/m0/s1
InChIKeyALPDNEJSHLXCMA-NTSWFWBYSA-N
MW180.63 g/mol
LogP0.93
Rot. Bonds4

About ethyl (3R,4S)-3-chloro-4-hydroxypentanoate

ethyl (3R,4S)-3-chloro-4-hydroxypentanoate (PubChem CID 15936348) has the molecular formula C7H13ClO3 and a molecular weight of 180.63 g/mol. Its IUPAC name is ethyl (3R,4S)-3-chloro-4-hydroxypentanoate.

Molecular Properties

Compound Nameethyl (3R,4S)-3-chloro-4-hydroxypentanoate
PubChem CID15936348
Molecular FormulaC7H13ClO3
Molecular Weight180.63 g/mol
Exact Mass180.06
IUPAC Nameethyl (3R,4S)-3-chloro-4-hydroxypentanoate
SMILESCCOC(=O)C[C@@H](Cl)[C@H](C)O
InChIInChI=1S/C7H13ClO3/c1-3-11-7(10)4-6(8)5(2)9/h5-6,9H,3-4H2,1-2H3/t5-,6+/m0/s1
InChIKeyALPDNEJSHLXCMA-NTSWFWBYSA-N
XLogP0.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
diethyl (2S)-2-chlorobutanedioate
CID 45116938
ethyl 3-cyclopropylbutanoate
CID 47078610
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl 3-chloro-4-(2-chloro-4-ethoxy-4-oxobutoxy)butanoate
CID 131842821
diethyl 3-hydroxy-2-methylpentanedioate
CID 22022909
chloroform;ethyl acetate
CID 173213410
chloroform;ethyl acetate
CID 22063688
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
chloroform;ethyl acetate
CID 173321498
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-3-chloro-4-hydroxypentanoate?
The IUPAC name of ethyl (3R,4S)-3-chloro-4-hydroxypentanoate (CID 15936348) is ethyl (3R,4S)-3-chloro-4-hydroxypentanoate.
What is the SMILES notation for ethyl (3R,4S)-3-chloro-4-hydroxypentanoate?
The canonical SMILES for ethyl (3R,4S)-3-chloro-4-hydroxypentanoate is CCOC(=O)C[C@@H](Cl)[C@H](C)O.
What is the InChIKey of ethyl (3R,4S)-3-chloro-4-hydroxypentanoate?
The InChIKey is ALPDNEJSHLXCMA-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H13ClO3/c1-3-11-7(10)4-6(8)5(2)9/h5-6,9H,3-4H2,1-2H3/t5-,6+/m0/s1.
What are the key properties of ethyl (3R,4S)-3-chloro-4-hydroxypentanoate?
ethyl (3R,4S)-3-chloro-4-hydroxypentanoate has a molecular weight of 180.63 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-3-chloro-4-hydroxypentanoate is sourced from PubChem (CID 15936348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).