(2-bromophenyl)methyl 3-aminooxolane-3-carboxylate

C12H14BrNO3 — CID 82824667

IUPAC(2-bromophenyl)methyl 3-aminooxolane-3-carboxylate
SMILESNC1(C(=O)OCc2ccccc2Br)CCOC1
InChIInChI=1S/C12H14BrNO3/c13-10-4-2-1-3-9(10)7-17-11(15)12(14)5-6-16-8-12/h1-4H,5-8,14H2
InChIKeyZADDDLLLMMEIRD-UHFFFAOYSA-N
MW300.15 g/mol
LogP1.61
Rot. Bonds3

About (2-bromophenyl)methyl 3-aminooxolane-3-carboxylate

(2-bromophenyl)methyl 3-aminooxolane-3-carboxylate (PubChem CID 82824667) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is (2-bromophenyl)methyl 3-aminooxolane-3-carboxylate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 3-aminooxolane-3-carboxylate
PubChem CID82824667
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name(2-bromophenyl)methyl 3-aminooxolane-3-carboxylate
SMILESNC1(C(=O)OCc2ccccc2Br)CCOC1
InChIInChI=1S/C12H14BrNO3/c13-10-4-2-1-3-9(10)7-17-11(15)12(14)5-6-16-8-12/h1-4H,5-8,14H2
InChIKeyZADDDLLLMMEIRD-UHFFFAOYSA-N
XLogP1.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[2-(ethoxymethyl)phenyl]oxolane-3-carboxamide
CID 64891108
(2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate
CID 82823967
(3-bromophenyl)methyl 4-aminooxane-4-carboxylate
CID 82824547
3-amino-N-(3-bromo-2-hydroxyphenyl)oxolane-3-carboxamide
CID 81499886
(2-chlorophenyl)methyl 1-aminocyclopentane-1-carboxylate
CID 61278448
(2-fluorophenyl)methyl 1-aminocyclopentane-1-carboxylate
CID 63932845
(2-bromophenyl)methyl 4-propylpiperidine-4-carboxylate
CID 82824789
(2-bromophenyl)methyl 2-amino-1-methylcyclopentane-1-carboxylate
CID 82824672
(4-methoxyphenyl)methyl 4-aminooxane-4-carboxylate
CID 115292702
3-amino-N-[2-[(dimethylamino)methyl]phenyl]oxolane-3-carboxamide
CID 64891107
(2-bromophenyl)methyl (2S)-2-aminopropanoate
CID 82823528
3-(2-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]propanamide
CID 126851273

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 3-aminooxolane-3-carboxylate?
The IUPAC name of (2-bromophenyl)methyl 3-aminooxolane-3-carboxylate (CID 82824667) is (2-bromophenyl)methyl 3-aminooxolane-3-carboxylate.
What is the SMILES notation for (2-bromophenyl)methyl 3-aminooxolane-3-carboxylate?
The canonical SMILES for (2-bromophenyl)methyl 3-aminooxolane-3-carboxylate is NC1(C(=O)OCc2ccccc2Br)CCOC1.
What is the InChIKey of (2-bromophenyl)methyl 3-aminooxolane-3-carboxylate?
The InChIKey is ZADDDLLLMMEIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-10-4-2-1-3-9(10)7-17-11(15)12(14)5-6-16-8-12/h1-4H,5-8,14H2.
What are the key properties of (2-bromophenyl)methyl 3-aminooxolane-3-carboxylate?
(2-bromophenyl)methyl 3-aminooxolane-3-carboxylate has a molecular weight of 300.15 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 3-aminooxolane-3-carboxylate is sourced from PubChem (CID 82824667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).