benzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate

C21H25NO3 — CID 59337560

IUPACbenzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate
SMILESCC1(C)CN(Cc2ccccc2)[C@H](C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C21H25NO3/c1-21(2)16-22(13-17-9-5-3-6-10-17)19(15-25-21)20(23)24-14-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3/t19-/m0/s1
InChIKeyNGKZRFZBVRGVJR-IBGZPJMESA-N
MW339.44 g/mol
LogP3.41
Rot. Bonds5

About benzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate

benzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate (PubChem CID 59337560) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is benzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate
PubChem CID59337560
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namebenzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate
SMILESCC1(C)CN(Cc2ccccc2)[C@H](C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C21H25NO3/c1-21(2)16-22(13-17-9-5-3-6-10-17)19(15-25-21)20(23)24-14-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3/t19-/m0/s1
InChIKeyNGKZRFZBVRGVJR-IBGZPJMESA-N
XLogP3.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S)-4-benzyl-6-(iodomethyl)-6-methylmorpholine-3-carboxylate
CID 59337549
methyl 7-benzyl-2,2-difluoro-4-oxa-7-azaspiro[2.5]octane-6-carboxylate
CID 168867937
(5R)-4-benzyl-5-(chloromethyl)-2,2-dimethylmorpholine
CID 155289958
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate
CID 138965943
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
benzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate
CID 11565018
benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate
CID 86675003
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate
CID 170055279

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate?
The IUPAC name of benzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate (CID 59337560) is benzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate.
What is the SMILES notation for benzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate?
The canonical SMILES for benzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate is CC1(C)CN(Cc2ccccc2)[C@H](C(=O)OCc2ccccc2)CO1.
What is the InChIKey of benzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate?
The InChIKey is NGKZRFZBVRGVJR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2)16-22(13-17-9-5-3-6-10-17)19(15-25-21)20(23)24-14-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3/t19-/m0/s1.
What are the key properties of benzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate?
benzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate is sourced from PubChem (CID 59337560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).