tert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate

C22H31BrN2O3 — CID 172654334

IUPACtert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2OCC2CC2)CC12CC2
InChIInChI=1S/C22H31BrN2O3/c1-21(2,3)28-20(26)25-11-10-24(15-22(25)8-9-22)13-17-6-7-18(23)12-19(17)27-14-16-4-5-16/h6-7,12,16H,4-5,8-11,13-15H2,1-3H3
InChIKeyGCVDFIKZNILLBC-UHFFFAOYSA-N
MW451.41 g/mol
LogP4.82
Rot. Bonds5

About tert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate

tert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate (PubChem CID 172654334) has the molecular formula C22H31BrN2O3 and a molecular weight of 451.41 g/mol. Its IUPAC name is tert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
PubChem CID172654334
Molecular FormulaC22H31BrN2O3
Molecular Weight451.41 g/mol
Exact Mass450.15
IUPAC Nametert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2OCC2CC2)CC12CC2
InChIInChI=1S/C22H31BrN2O3/c1-21(2,3)28-20(26)25-11-10-24(15-22(25)8-9-22)13-17-6-7-18(23)12-19(17)27-14-16-4-5-16/h6-7,12,16H,4-5,8-11,13-15H2,1-3H3
InChIKeyGCVDFIKZNILLBC-UHFFFAOYSA-N
XLogP4.82
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 172654272
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135
tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate
CID 171661938
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 176514481
tert-butyl (3S)-4-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168510183
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate
CID 170453843
tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate
CID 166688500
tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
CID 162741845
tert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 166590031
tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate
CID 144599522

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate (CID 172654334) is tert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2OCC2CC2)CC12CC2.
What is the InChIKey of tert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The InChIKey is GCVDFIKZNILLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN2O3/c1-21(2,3)28-20(26)25-11-10-24(15-22(25)8-9-22)13-17-6-7-18(23)12-19(17)27-14-16-4-5-16/h6-7,12,16H,4-5,8-11,13-15H2,1-3H3.
What are the key properties of tert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
tert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate has a molecular weight of 451.41 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 172654334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).