benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate

C19H20BrNO4 — CID 151728416

IUPACbenzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOC[C@H]1COc1ccccc1Br
InChIInChI=1S/C19H20BrNO4/c20-17-8-4-5-9-18(17)24-14-16-13-23-11-10-21(16)19(22)25-12-15-6-2-1-3-7-15/h1-9,16H,10-14H2/t16-/m0/s1
InChIKeyRKBHPVJCQNKQEB-INIZCTEOSA-N
MW406.28 g/mol
LogP3.87
Rot. Bonds5

About benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate

benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate (PubChem CID 151728416) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
PubChem CID151728416
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Namebenzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOC[C@H]1COc1ccccc1Br
InChIInChI=1S/C19H20BrNO4/c20-17-8-4-5-9-18(17)24-14-16-13-23-11-10-21(16)19(22)25-12-15-6-2-1-3-7-15/h1-9,16H,10-14H2/t16-/m0/s1
InChIKeyRKBHPVJCQNKQEB-INIZCTEOSA-N
XLogP3.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R)-3-(aminomethyl)morpholine-4-carboxylate
CID 91666877
benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate
CID 87302423
benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate
CID 104701369
benzyl (3R)-3-ethynylmorpholine-4-carboxylate
CID 88963201
ethyl 3-benzylmorpholine-4-carboxylate
CID 110749949
tert-butyl (3S)-3-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 20648537
2-[4-[2-(2-phenylmethoxyphenyl)acetyl]morpholin-3-yl]acetic acid
CID 56915525
benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate
CID 122547436
3-[(1R)-1-amino-2-oxo-2-phenylmethoxyethyl]morpholine-4-carboxylic acid
CID 68733888
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739
benzyl 2-benzyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 170567015
(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
CID 688328

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate?
The IUPAC name of benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate (CID 151728416) is benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate?
The canonical SMILES for benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate is O=C(OCc1ccccc1)N1CCOC[C@H]1COc1ccccc1Br.
What is the InChIKey of benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate?
The InChIKey is RKBHPVJCQNKQEB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20BrNO4/c20-17-8-4-5-9-18(17)24-14-16-13-23-11-10-21(16)19(22)25-12-15-6-2-1-3-7-15/h1-9,16H,10-14H2/t16-/m0/s1.
What are the key properties of benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate?
benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate has a molecular weight of 406.28 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 151728416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).