tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C18H24BrNO3 — CID 67285210

IUPACtert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1(C(O)c1cccc(Br)c1)CC2
InChIInChI=1S/C18H24BrNO3/c1-17(2,3)23-16(22)20-14-7-9-18(20,10-8-14)15(21)12-5-4-6-13(19)11-12/h4-6,11,14-15,21H,7-10H2,1-3H3
InChIKeyINHOLGJKLOFPHJ-UHFFFAOYSA-N
MW382.30 g/mol
LogP4.41
Rot. Bonds2

About tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 67285210) has the molecular formula C18H24BrNO3 and a molecular weight of 382.30 g/mol. Its IUPAC name is tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID67285210
Molecular FormulaC18H24BrNO3
Molecular Weight382.30 g/mol
Exact Mass381.09
IUPAC Nametert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1(C(O)c1cccc(Br)c1)CC2
InChIInChI=1S/C18H24BrNO3/c1-17(2,3)23-16(22)20-14-7-9-18(20,10-8-14)15(21)12-5-4-6-13(19)11-12/h4-6,11,14-15,21H,7-10H2,1-3H3
InChIKeyINHOLGJKLOFPHJ-UHFFFAOYSA-N
XLogP4.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-(3-bromophenyl)-2-[(2R)-pyrrolidin-2-yl]acetate
CID 178194445
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate
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tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 67286302
tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154484935
tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 69335308
2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid
CID 53273863
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478
tert-butyl 1-(dimethoxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171784277
tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
CID 162391381
tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
CID 171314862

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 67285210) is tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1(C(O)c1cccc(Br)c1)CC2.
What is the InChIKey of tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is INHOLGJKLOFPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO3/c1-17(2,3)23-16(22)20-14-7-9-18(20,10-8-14)15(21)12-5-4-6-13(19)11-12/h4-6,11,14-15,21H,7-10H2,1-3H3.
What are the key properties of tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 382.30 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 67285210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).