tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H23NO4 — CID 54180175

IUPACtert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)C[C@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-11-13-8-6-5-7-12(13)9-14(18)10-15(19)21-4/h5-8,14H,9-11H2,1-4H3/t14-/m1/s1
InChIKeyPBFWOHRWWXZZPW-CQSZACIVSA-N
MW305.37 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 54180175) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID54180175
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)C[C@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-11-13-8-6-5-7-12(13)9-14(18)10-15(19)21-4/h5-8,14H,9-11H2,1-4H3/t14-/m1/s1
InChIKeyPBFWOHRWWXZZPW-CQSZACIVSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 54180175) is tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)C[C@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PBFWOHRWWXZZPW-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-11-13-8-6-5-7-12(13)9-14(18)10-15(19)21-4/h5-8,14H,9-11H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 54180175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).