[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate

C14H20O4 — CID 98875372

IUPAC[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H](OC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)C1CC1
InChIInChI=1S/C14H20O4/c1-17-14(16)12(9-4-5-9)18-13(15)11-7-8-2-3-10(11)6-8/h8-12H,2-7H2,1H3/t8-,10-,11+,12-/m0/s1
InChIKeyXIPVRQVVOLAWIC-IXLVHKGHSA-N
MW252.31 g/mol
LogP1.92
Rot. Bonds4

About [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate

[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98875372) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID98875372
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H](OC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)C1CC1
InChIInChI=1S/C14H20O4/c1-17-14(16)12(9-4-5-9)18-13(15)11-7-8-2-3-10(11)6-8/h8-12H,2-7H2,1H3/t8-,10-,11+,12-/m0/s1
InChIKeyXIPVRQVVOLAWIC-IXLVHKGHSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

[bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 20702523
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583
[(2R)-1-(methanesulfonamido)propan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98787940
1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
CID 71851835
2-hydroxyethyl bicyclo[2.2.1]heptane-2-carboxylate;2-methylpropane
CID 91028448
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbohydrazide
CID 6993760
methyl (2S)-2-acetyloxy-2-cyclohexylacetate
CID 101044598
N-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptane-2-carboxamide
CID 82726517
phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 170698854
4,4-bis(trifluoromethylsulfonyl)butan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
CID 58195691

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate (CID 98875372) is [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H](OC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)C1CC1.
What is the InChIKey of [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XIPVRQVVOLAWIC-IXLVHKGHSA-N. The full InChI is InChI=1S/C14H20O4/c1-17-14(16)12(9-4-5-9)18-13(15)11-7-8-2-3-10(11)6-8/h8-12H,2-7H2,1H3/t8-,10-,11+,12-/m0/s1.
What are the key properties of [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98875372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).