[(2R,3R)-2-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-yl] acetate

C14H21NO3 — CID 70901503

IUPAC[(2R,3R)-2-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-yl] acetate
SMILESCOC1C=CC(C[C@H]2NCC[C@H]2OC(C)=O)=CC1
InChIInChI=1S/C14H21NO3/c1-10(16)18-14-7-8-15-13(14)9-11-3-5-12(17-2)6-4-11/h3-5,12-15H,6-9H2,1-2H3/t12?,13-,14-/m1/s1
InChIKeyHUCHGIQWLCJYQW-ILMHWDKJSA-N
MW251.33 g/mol
LogP1.57
Rot. Bonds4

About [(2R,3R)-2-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-yl] acetate

[(2R,3R)-2-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-yl] acetate (PubChem CID 70901503) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [(2R,3R)-2-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-2-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-yl] acetate
PubChem CID70901503
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[(2R,3R)-2-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-yl] acetate
SMILESCOC1C=CC(C[C@H]2NCC[C@H]2OC(C)=O)=CC1
InChIInChI=1S/C14H21NO3/c1-10(16)18-14-7-8-15-13(14)9-11-3-5-12(17-2)6-4-11/h3-5,12-15H,6-9H2,1-2H3/t12?,13-,14-/m1/s1
InChIKeyHUCHGIQWLCJYQW-ILMHWDKJSA-N
XLogP1.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3R)-2-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-yl] acetate (CID 70901503) is [(2R,3R)-2-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-2-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3R)-2-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-yl] acetate is COC1C=CC(C[C@H]2NCC[C@H]2OC(C)=O)=CC1.
What is the InChIKey of [(2R,3R)-2-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-yl] acetate?
The InChIKey is HUCHGIQWLCJYQW-ILMHWDKJSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(16)18-14-7-8-15-13(14)9-11-3-5-12(17-2)6-4-11/h3-5,12-15H,6-9H2,1-2H3/t12?,13-,14-/m1/s1.
What are the key properties of [(2R,3R)-2-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-yl] acetate?
[(2R,3R)-2-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-yl] acetate has a molecular weight of 251.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 70901503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).