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

C12H12ClNO2 — CID 99942123

IUPACmethyl (1aS,7bR)-7-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate
SMILESCOC(=O)[C@]12C[C@@H]1c1c(Cl)cccc1CN2
InChIInChI=1S/C12H12ClNO2/c1-16-11(15)12-5-8(12)10-7(6-14-12)3-2-4-9(10)13/h2-4,8,14H,5-6H2,1H3/t8-,12+/m1/s1
InChIKeyPZMGVQZLTLKMHP-PELKAZGASA-N
MW237.69 g/mol
LogP1.84
Rot. Bonds1

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

methyl (1aS,7bR)-7-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate (PubChem CID 99942123) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is methyl (1aS,7bR)-7-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate.

Molecular Properties

Compound Namemethyl (1aS,7bR)-7-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate
PubChem CID99942123
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Namemethyl (1aS,7bR)-7-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate
SMILESCOC(=O)[C@]12C[C@@H]1c1c(Cl)cccc1CN2
InChIInChI=1S/C12H12ClNO2/c1-16-11(15)12-5-8(12)10-7(6-14-12)3-2-4-9(10)13/h2-4,8,14H,5-6H2,1H3/t8-,12+/m1/s1
InChIKeyPZMGVQZLTLKMHP-PELKAZGASA-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,7bR)-7-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate with MolForge

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Related Compounds

methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate
CID 99942437
methyl 1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate;hydrochloride
CID 91798750
methyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate
CID 22759450
(1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130707262
methyl 4-chloro-2-(methylamino)-1,3-dihydroindene-2-carboxylate
CID 166766513
methyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 799405
methyl 7-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate
CID 71607305
methyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803219
methyl (3S)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate
CID 17389578
5-chloro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylic acid
CID 82158894
dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate
CID 139063258
5-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747531

Frequently Asked Questions

What is the IUPAC name of methyl (1aS,7bR)-7-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate?
The IUPAC name of methyl (1aS,7bR)-7-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate (CID 99942123) is methyl (1aS,7bR)-7-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate.
What is the SMILES notation for methyl (1aS,7bR)-7-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate?
The canonical SMILES for methyl (1aS,7bR)-7-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate is COC(=O)[C@]12C[C@@H]1c1c(Cl)cccc1CN2.
What is the InChIKey of methyl (1aS,7bR)-7-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate?
The InChIKey is PZMGVQZLTLKMHP-PELKAZGASA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-16-11(15)12-5-8(12)10-7(6-14-12)3-2-4-9(10)13/h2-4,8,14H,5-6H2,1H3/t8-,12+/m1/s1.
What are the key properties of methyl (1aS,7bR)-7-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate?
methyl (1aS,7bR)-7-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,7bR)-7-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate is sourced from PubChem (CID 99942123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).