(1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid

C12H16O4 — CID 67495570

IUPAC(1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
SMILESCOC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C12H16O4/c1-16-11(15)9-7-3-2-6(8(9)10(13)14)12(7)4-5-12/h6-9H,2-5H2,1H3,(H,13,14)/t6-,7+,8+,9+/m0/s1
InChIKeyKXRWQFPKBCDLIB-JQCXWYLXSA-N
MW224.26 g/mol
LogP1.30
Rot. Bonds2

About (1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid

(1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid (PubChem CID 67495570) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
PubChem CID67495570
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
SMILESCOC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C12H16O4/c1-16-11(15)9-7-3-2-6(8(9)10(13)14)12(7)4-5-12/h6-9H,2-5H2,1H3,(H,13,14)/t6-,7+,8+,9+/m0/s1
InChIKeyKXRWQFPKBCDLIB-JQCXWYLXSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid with MolForge

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Related Compounds

3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 58339464
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
(1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid
CID 10774396
3,5-diethyl-2-methoxycarbonylcyclopentane-1-carboxylic acid
CID 21351497
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
cyclopentanecarboxylic acid;methane;methyl cyclopentanecarboxylate
CID 162270399
2-methoxycarbonylspiro[2.2]pentane-5-carboxylic acid
CID 82598117
dimethyl pentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate
CID 90482461
(1S,6R)-6-methoxycarbonyl-2,5-dimethylcyclohex-3-yne-1-carboxylic acid
CID 170345865
3-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 23208873

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid (CID 67495570) is (1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid is COC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1C21CC1.
What is the InChIKey of (1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is KXRWQFPKBCDLIB-JQCXWYLXSA-N. The full InChI is InChI=1S/C12H16O4/c1-16-11(15)9-7-3-2-6(8(9)10(13)14)12(7)4-5-12/h6-9H,2-5H2,1H3,(H,13,14)/t6-,7+,8+,9+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
(1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 67495570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).