methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate

C17H23ClN2O2 — CID 120844020

IUPACmethyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(CN2CC3CCCC(N)C3C2)c1
InChIInChI=1S/C17H23ClN2O2/c1-22-17(21)11-5-6-15(18)13(7-11)9-20-8-12-3-2-4-16(19)14(12)10-20/h5-7,12,14,16H,2-4,8-10,19H2,1H3
InChIKeyFKPKZIVMQNHCNX-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.69
Rot. Bonds3

About methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate

methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate (PubChem CID 120844020) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate
PubChem CID120844020
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Namemethyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(CN2CC3CCCC(N)C3C2)c1
InChIInChI=1S/C17H23ClN2O2/c1-22-17(21)11-5-6-15(18)13(7-11)9-20-8-12-3-2-4-16(19)14(12)10-20/h5-7,12,14,16H,2-4,8-10,19H2,1H3
InChIKeyFKPKZIVMQNHCNX-UHFFFAOYSA-N
XLogP2.69
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate with MolForge

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Related Compounds

methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate
CID 120845913
methyl 3-[(3-aminopiperidin-1-yl)methyl]-4-chlorobenzoate
CID 120834745
methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate
CID 120836635
methyl 4-chloro-3-[(3-hydroxypiperidin-1-yl)methyl]benzoate
CID 110027489
methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 110027496
methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate
CID 120835692
methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 120838389
methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
CID 110027492
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596
methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride
CID 120841858
methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride
CID 120584080
(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 82390798

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate?
The IUPAC name of methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate (CID 120844020) is methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(CN2CC3CCCC(N)C3C2)c1.
What is the InChIKey of methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate?
The InChIKey is FKPKZIVMQNHCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-22-17(21)11-5-6-15(18)13(7-11)9-20-8-12-3-2-4-16(19)14(12)10-20/h5-7,12,14,16H,2-4,8-10,19H2,1H3.
What are the key properties of methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate?
methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate has a molecular weight of 322.84 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate is sourced from PubChem (CID 120844020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).