tert-butyl 5-(4-bromophenyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate

C17H22BrNO3 — CID 168993020

IUPACtert-butyl 5-(4-bromophenyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(Br)cc2)COCC12CC2
InChIInChI=1S/C17H22BrNO3/c1-16(2,3)22-15(20)19-14(10-21-11-17(19)8-9-17)12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3
InChIKeyQGZSNVRXLVAZMQ-UHFFFAOYSA-N
MW368.27 g/mol
LogP4.29
Rot. Bonds1

About tert-butyl 5-(4-bromophenyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate

tert-butyl 5-(4-bromophenyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate (PubChem CID 168993020) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is tert-butyl 5-(4-bromophenyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-bromophenyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate
PubChem CID168993020
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Nametert-butyl 5-(4-bromophenyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(Br)cc2)COCC12CC2
InChIInChI=1S/C17H22BrNO3/c1-16(2,3)22-15(20)19-14(10-21-11-17(19)8-9-17)12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3
InChIKeyQGZSNVRXLVAZMQ-UHFFFAOYSA-N
XLogP4.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4R)-4-(4-bromophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 164875432
tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate
CID 164536876
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid
CID 67151557
tert-butyl (4S)-4-(4-hydroxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 130408299
tert-butyl (4S)-4-(4-iodophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67151646
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid
CID 167734448
tert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138552116
(5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 76844442
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
CID 59450054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-bromophenyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl 5-(4-bromophenyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate (CID 168993020) is tert-butyl 5-(4-bromophenyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-bromophenyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl 5-(4-bromophenyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate is CC(C)(C)OC(=O)N1C(c2ccc(Br)cc2)COCC12CC2.
What is the InChIKey of tert-butyl 5-(4-bromophenyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate?
The InChIKey is QGZSNVRXLVAZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-16(2,3)22-15(20)19-14(10-21-11-17(19)8-9-17)12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 5-(4-bromophenyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate?
tert-butyl 5-(4-bromophenyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate has a molecular weight of 368.27 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-bromophenyl)-7-oxa-4-azaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 168993020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).