(1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid

C14H19ClO4 — CID 139258141

IUPAC(1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(=O)/C(=C(/C)Cl)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C14H19ClO4/c1-3-19-14(18)10(7(2)15)11-8-4-5-9(6-8)12(11)13(16)17/h8-9,11-12H,3-6H2,1-2H3,(H,16,17)/b10-7-/t8-,9+,11-,12-/m1/s1
InChIKeyNHVRLUYPVYLPIP-HSXZDVKASA-N
MW286.75 g/mol
LogP2.81
Rot. Bonds4

About (1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 139258141) has the molecular formula C14H19ClO4 and a molecular weight of 286.75 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID139258141
Molecular FormulaC14H19ClO4
Molecular Weight286.75 g/mol
Exact Mass286.10
IUPAC Name(1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(=O)/C(=C(/C)Cl)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C14H19ClO4/c1-3-19-14(18)10(7(2)15)11-8-4-5-9(6-8)12(11)13(16)17/h8-9,11-12H,3-6H2,1-2H3,(H,16,17)/b10-7-/t8-,9+,11-,12-/m1/s1
InChIKeyNHVRLUYPVYLPIP-HSXZDVKASA-N
XLogP2.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 139258141) is (1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCOC(=O)/C(=C(/C)Cl)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O.
What is the InChIKey of (1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NHVRLUYPVYLPIP-HSXZDVKASA-N. The full InChI is InChI=1S/C14H19ClO4/c1-3-19-14(18)10(7(2)15)11-8-4-5-9(6-8)12(11)13(16)17/h8-9,11-12H,3-6H2,1-2H3,(H,16,17)/b10-7-/t8-,9+,11-,12-/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 286.75 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 139258141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).