tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H22BrNO2 — CID 155895410

IUPACtert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(C2CC2)C1
InChIInChI=1S/C17H22BrNO2/c1-17(2,3)21-16(20)19-9-12-8-13(18)6-7-14(12)15(10-19)11-4-5-11/h6-8,11,15H,4-5,9-10H2,1-3H3
InChIKeyPHWAXTBGZKFMBD-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.69
Rot. Bonds1

About tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155895410) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155895410
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Nametert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(C2CC2)C1
InChIInChI=1S/C17H22BrNO2/c1-17(2,3)21-16(20)19-9-12-8-13(18)6-7-14(12)15(10-19)11-4-5-11/h6-8,11,15H,4-5,9-10H2,1-3H3
InChIKeyPHWAXTBGZKFMBD-UHFFFAOYSA-N
XLogP4.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 91472169
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate
CID 170437093
tert-butyl 8-bromo-5-[2-(1-tert-butyltriazol-4-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 159301307
tert-butyl (5S)-8-bromo-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 175930105
tert-butyl (5R)-8-bromo-5-[(3-tert-butylimino-2-hydrazinylidenepropanoyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 174104484
tert-butyl 8-bromo-5-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 170132479
tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621599
tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
CID 123275123
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155895410) is tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(C2CC2)C1.
What is the InChIKey of tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PHWAXTBGZKFMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-17(2,3)21-16(20)19-9-12-8-13(18)6-7-14(12)15(10-19)11-4-5-11/h6-8,11,15H,4-5,9-10H2,1-3H3.
What are the key properties of tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 352.27 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155895410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).