tert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate

C26H30BrNO4 — CID 134520875

IUPACtert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate
SMILESCOc1ccc2c(c1)C(c1ccc(OC3CCN(C(=O)OC(C)(C)C)C3)cc1)=C(Br)CC2
InChIInChI=1S/C26H30BrNO4/c1-26(2,3)32-25(29)28-14-13-21(16-28)31-19-9-6-18(7-10-19)24-22-15-20(30-4)11-5-17(22)8-12-23(24)27/h5-7,9-11,15,21H,8,12-14,16H2,1-4H3
InChIKeyXYNMEMXUAKLQKP-UHFFFAOYSA-N
MW500.43 g/mol
LogP6.18
Rot. Bonds4

About tert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 134520875) has the molecular formula C26H30BrNO4 and a molecular weight of 500.43 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID134520875
Molecular FormulaC26H30BrNO4
Molecular Weight500.43 g/mol
Exact Mass499.14
IUPAC Nametert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate
SMILESCOc1ccc2c(c1)C(c1ccc(OC3CCN(C(=O)OC(C)(C)C)C3)cc1)=C(Br)CC2
InChIInChI=1S/C26H30BrNO4/c1-26(2,3)32-25(29)28-14-13-21(16-28)31-19-9-6-18(7-10-19)24-22-15-20(30-4)11-5-17(22)8-12-23(24)27/h5-7,9-11,15,21H,8,12-14,16H2,1-4H3
InChIKeyXYNMEMXUAKLQKP-UHFFFAOYSA-N
XLogP6.18
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl (3S)-3-[(5-methoxy-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 140872433
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate
CID 103820985
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl 3-[3-(dimethylamino)phenoxy]pyrrolidine-1-carboxylate
CID 24902561
tert-butyl (3S)-3-[4-[6-(2,4-difluorophenyl)-2-(2,2-dimethylpropanoyloxy)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenoxy]pyrrolidine-1-carboxylate
CID 130252617
tert-butyl (3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 153376600
tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 123728468
tert-butyl 3-[4-(furan-2-yl)phenoxy]piperidine-1-carboxylate
CID 168528418

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate (CID 134520875) is tert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate is COc1ccc2c(c1)C(c1ccc(OC3CCN(C(=O)OC(C)(C)C)C3)cc1)=C(Br)CC2.
What is the InChIKey of tert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is XYNMEMXUAKLQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrNO4/c1-26(2,3)32-25(29)28-14-13-21(16-28)31-19-9-6-18(7-10-19)24-22-15-20(30-4)11-5-17(22)8-12-23(24)27/h5-7,9-11,15,21H,8,12-14,16H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 500.43 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2-bromo-7-methoxy-3,4-dihydronaphthalen-1-yl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134520875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).