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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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).