methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate

C12H12ClNO2 — CID 99942437

IUPACmethyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1c1cccc(Cl)c1CN2
InChIInChI=1S/C12H12ClNO2/c1-16-11(15)12-5-9(12)7-3-2-4-10(13)8(7)6-14-12/h2-4,9,14H,5-6H2,1H3/t9-,12-/m0/s1
InChIKeyGCYRYRQADGDITQ-CABZTGNLSA-N
MW237.69 g/mol
LogP1.84
Rot. Bonds1

About methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate

methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate (PubChem CID 99942437) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate.

Molecular Properties

Compound Namemethyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate
PubChem CID99942437
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Namemethyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1c1cccc(Cl)c1CN2
InChIInChI=1S/C12H12ClNO2/c1-16-11(15)12-5-9(12)7-3-2-4-10(13)8(7)6-14-12/h2-4,9,14H,5-6H2,1H3/t9-,12-/m0/s1
InChIKeyGCYRYRQADGDITQ-CABZTGNLSA-N
XLogP1.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate with MolForge

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Related Compounds

methyl (1aS,7bR)-7-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate
CID 99942123
methyl 1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate;hydrochloride
CID 91798750
trans-methyl (1S,2R)-1-benzamido-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 23260433
methyl 4-chloro-2-(methylamino)-1,3-dihydroindene-2-carboxylate
CID 166766513
methyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate
CID 22759450
methyl 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 82579793
(1R)-4-chloro-1-methyl-2,3-dihydro-1H-isoindole
CID 131080602
8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 170902958
methyl 5-(2-chlorophenyl)-4,4-dimethylpyrrolidine-2-carboxylate
CID 67258677
methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate
CID 46915328
methyl 6-chloro-3-ethyl-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-1H-1-benzazepine-3-carboxylate
CID 15612178
4-chloro-2-methyl-1,3-dihydroindole-2-carboxylic acid
CID 117193289

Frequently Asked Questions

What is the IUPAC name of methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate?
The IUPAC name of methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate (CID 99942437) is methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate.
What is the SMILES notation for methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate?
The canonical SMILES for methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate is COC(=O)[C@]12C[C@H]1c1cccc(Cl)c1CN2.
What is the InChIKey of methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate?
The InChIKey is GCYRYRQADGDITQ-CABZTGNLSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-16-11(15)12-5-9(12)7-3-2-4-10(13)8(7)6-14-12/h2-4,9,14H,5-6H2,1H3/t9-,12-/m0/s1.
What are the key properties of methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate?
methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate has a molecular weight of 237.69 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate is sourced from PubChem (CID 99942437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).