tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H22ClNO2 — CID 153167074

IUPACtert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC/C=C/C1c2ccc(Cl)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22ClNO2/c1-5-6-15-14-8-7-13(18)11-12(14)9-10-19(15)16(20)21-17(2,3)4/h5-8,11,15H,9-10H2,1-4H3/b6-5+
InChIKeyWDLZMQKZXMTRSF-AATRIKPKSA-N
MW307.82 g/mol
LogP4.75
Rot. Bonds1

About tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 153167074) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID153167074
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Nametert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC/C=C/C1c2ccc(Cl)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22ClNO2/c1-5-6-15-14-8-7-13(18)11-12(14)9-10-19(15)16(20)21-17(2,3)4/h5-8,11,15H,9-10H2,1-4H3/b6-5+
InChIKeyWDLZMQKZXMTRSF-AATRIKPKSA-N
XLogP4.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
tert-butyl (1S)-6,8-dimethoxy-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122400531
tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134952659
tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172696488
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 76800293
tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172804672
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 124566758
(3S)-6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 46900441
tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate
CID 107241815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 153167074) is tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is C/C=C/C1c2ccc(Cl)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WDLZMQKZXMTRSF-AATRIKPKSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-5-6-15-14-8-7-13(18)11-12(14)9-10-19(15)16(20)21-17(2,3)4/h5-8,11,15H,9-10H2,1-4H3/b6-5+.
What are the key properties of tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 307.82 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 153167074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).