(3-bromophenyl)methyl 4-aminooxane-4-carboxylate

C13H16BrNO3 — CID 82824547

IUPAC(3-bromophenyl)methyl 4-aminooxane-4-carboxylate
SMILESNC1(C(=O)OCc2cccc(Br)c2)CCOCC1
InChIInChI=1S/C13H16BrNO3/c14-11-3-1-2-10(8-11)9-18-12(16)13(15)4-6-17-7-5-13/h1-3,8H,4-7,9,15H2
InChIKeyFROFNFMWPZGVIO-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.00
Rot. Bonds3

About (3-bromophenyl)methyl 4-aminooxane-4-carboxylate

(3-bromophenyl)methyl 4-aminooxane-4-carboxylate (PubChem CID 82824547) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is (3-bromophenyl)methyl 4-aminooxane-4-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 4-aminooxane-4-carboxylate
PubChem CID82824547
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name(3-bromophenyl)methyl 4-aminooxane-4-carboxylate
SMILESNC1(C(=O)OCc2cccc(Br)c2)CCOCC1
InChIInChI=1S/C13H16BrNO3/c14-11-3-1-2-10(8-11)9-18-12(16)13(15)4-6-17-7-5-13/h1-3,8H,4-7,9,15H2
InChIKeyFROFNFMWPZGVIO-UHFFFAOYSA-N
XLogP2.00
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate
CID 82824551
(3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate
CID 82823611
(4-methoxyphenyl)methyl 4-aminooxane-4-carboxylate
CID 115292702
3-amino-N-[(3-bromophenyl)methyl]-N-methyloxolane-3-carboxamide
CID 64892163
(3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 65127010
benzyl 4-(aminomethyl)oxane-4-carboxylate
CID 115440225
(2-bromophenyl)methyl 3-aminooxolane-3-carboxylate
CID 82824667
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid
CID 115291429
(3-bromophenyl)methyl prop-2-ynoate
CID 175311975
(3-bromophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786444
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 4-aminooxane-4-carboxylate?
The IUPAC name of (3-bromophenyl)methyl 4-aminooxane-4-carboxylate (CID 82824547) is (3-bromophenyl)methyl 4-aminooxane-4-carboxylate.
What is the SMILES notation for (3-bromophenyl)methyl 4-aminooxane-4-carboxylate?
The canonical SMILES for (3-bromophenyl)methyl 4-aminooxane-4-carboxylate is NC1(C(=O)OCc2cccc(Br)c2)CCOCC1.
What is the InChIKey of (3-bromophenyl)methyl 4-aminooxane-4-carboxylate?
The InChIKey is FROFNFMWPZGVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-11-3-1-2-10(8-11)9-18-12(16)13(15)4-6-17-7-5-13/h1-3,8H,4-7,9,15H2.
What are the key properties of (3-bromophenyl)methyl 4-aminooxane-4-carboxylate?
(3-bromophenyl)methyl 4-aminooxane-4-carboxylate has a molecular weight of 314.18 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 4-aminooxane-4-carboxylate is sourced from PubChem (CID 82824547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).