[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-7-methoxy-1,3-dihydroisoindole-2-carboxylate;hydrochloride

C18H23ClN2O5 — CID 57462910

IUPAC[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-7-methoxy-1,3-dihydroisoindole-2-carboxylate;hydrochloride
SMILESC=Cc1ccc(OC)c2c1CN(C(=O)O[C@H]1CN[C@H](C(=O)OC)C1)C2.Cl
InChIInChI=1S/C18H22N2O5.ClH/c1-4-11-5-6-16(23-2)14-10-20(9-13(11)14)18(22)25-12-7-15(19-8-12)17(21)24-3;/h4-6,12,15,19H,1,7-10H2,2-3H3;1H/t12-,15+;/m1./s1
InChIKeyHXNWZQPAOURTCD-YLCXCWDSSA-N
MW382.84 g/mol
LogP2.12
Rot. Bonds4

About [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-7-methoxy-1,3-dihydroisoindole-2-carboxylate;hydrochloride

[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-7-methoxy-1,3-dihydroisoindole-2-carboxylate;hydrochloride (PubChem CID 57462910) has the molecular formula C18H23ClN2O5 and a molecular weight of 382.84 g/mol. Its IUPAC name is [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-7-methoxy-1,3-dihydroisoindole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-7-methoxy-1,3-dihydroisoindole-2-carboxylate;hydrochloride
PubChem CID57462910
Molecular FormulaC18H23ClN2O5
Molecular Weight382.84 g/mol
Exact Mass382.13
IUPAC Name[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-7-methoxy-1,3-dihydroisoindole-2-carboxylate;hydrochloride
SMILESC=Cc1ccc(OC)c2c1CN(C(=O)O[C@H]1CN[C@H](C(=O)OC)C1)C2.Cl
InChIInChI=1S/C18H22N2O5.ClH/c1-4-11-5-6-16(23-2)14-10-20(9-13(11)14)18(22)25-12-7-15(19-8-12)17(21)24-3;/h4-6,12,15,19H,1,7-10H2,2-3H3;1H/t12-,15+;/m1./s1
InChIKeyHXNWZQPAOURTCD-YLCXCWDSSA-N
XLogP2.12
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-7-methoxy-1,3-dihydroisoindole-2-carboxylate;hydrochloride?
The IUPAC name of [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-7-methoxy-1,3-dihydroisoindole-2-carboxylate;hydrochloride (CID 57462910) is [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-7-methoxy-1,3-dihydroisoindole-2-carboxylate;hydrochloride.
What is the SMILES notation for [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-7-methoxy-1,3-dihydroisoindole-2-carboxylate;hydrochloride?
The canonical SMILES for [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-7-methoxy-1,3-dihydroisoindole-2-carboxylate;hydrochloride is C=Cc1ccc(OC)c2c1CN(C(=O)O[C@H]1CN[C@H](C(=O)OC)C1)C2.Cl.
What is the InChIKey of [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-7-methoxy-1,3-dihydroisoindole-2-carboxylate;hydrochloride?
The InChIKey is HXNWZQPAOURTCD-YLCXCWDSSA-N. The full InChI is InChI=1S/C18H22N2O5.ClH/c1-4-11-5-6-16(23-2)14-10-20(9-13(11)14)18(22)25-12-7-15(19-8-12)17(21)24-3;/h4-6,12,15,19H,1,7-10H2,2-3H3;1H/t12-,15+;/m1./s1.
What are the key properties of [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-7-methoxy-1,3-dihydroisoindole-2-carboxylate;hydrochloride?
[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-7-methoxy-1,3-dihydroisoindole-2-carboxylate;hydrochloride has a molecular weight of 382.84 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-7-methoxy-1,3-dihydroisoindole-2-carboxylate;hydrochloride is sourced from PubChem (CID 57462910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).