benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate

C14H16BrNO4 — CID 104701369

IUPACbenzyl 3-(2-bromoacetyl)morpholine-4-carboxylate
SMILESO=C(CBr)C1COCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H16BrNO4/c15-8-13(17)12-10-19-7-6-16(12)14(18)20-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyYSOALNWCIIWAFF-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.99
Rot. Bonds4

About benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate

benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate (PubChem CID 104701369) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-bromoacetyl)morpholine-4-carboxylate
PubChem CID104701369
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Namebenzyl 3-(2-bromoacetyl)morpholine-4-carboxylate
SMILESO=C(CBr)C1COCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H16BrNO4/c15-8-13(17)12-10-19-7-6-16(12)14(18)20-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyYSOALNWCIIWAFF-UHFFFAOYSA-N
XLogP1.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-3-ethynylmorpholine-4-carboxylate
CID 88963201
benzyl (3R)-3-(aminomethyl)morpholine-4-carboxylate
CID 91666877
benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate
CID 87302423
(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
CID 688328
benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 151728416
3-[(1R)-1-amino-2-oxo-2-phenylmethoxyethyl]morpholine-4-carboxylic acid
CID 68733888
benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate
CID 122547436
3-O-benzyl 4-O-methyl (4S)-1,3-oxazolidine-3,4-dicarboxylate
CID 14630870
benzyl 2-(2-bromoacetyl)-3-methylpiperidine-1-carboxylate
CID 107072731
benzyl (4R)-4-(morpholine-4-carbonyl)-1,3-thiazolidine-3-carboxylate
CID 14556728
ethyl 3-benzylmorpholine-4-carboxylate
CID 110749949
benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 104700664

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate?
The IUPAC name of benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate (CID 104701369) is benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate.
What is the SMILES notation for benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate?
The canonical SMILES for benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate is O=C(CBr)C1COCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate?
The InChIKey is YSOALNWCIIWAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c15-8-13(17)12-10-19-7-6-16(12)14(18)20-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate?
benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate has a molecular weight of 342.19 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate is sourced from PubChem (CID 104701369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).