butyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate

C18H27NO4 — CID 118024658

IUPACbutyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate
SMILESCCCCOC(=O)N1CC(C)OC(COCc2ccccc2)C1
InChIInChI=1S/C18H27NO4/c1-3-4-10-22-18(20)19-11-15(2)23-17(12-19)14-21-13-16-8-6-5-7-9-16/h5-9,15,17H,3-4,10-14H2,1-2H3
InChIKeyBBUSAADHHSZHIQ-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.23
Rot. Bonds7

About butyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate

butyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate (PubChem CID 118024658) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is butyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate
PubChem CID118024658
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namebutyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate
SMILESCCCCOC(=O)N1CC(C)OC(COCc2ccccc2)C1
InChIInChI=1S/C18H27NO4/c1-3-4-10-22-18(20)19-11-15(2)23-17(12-19)14-21-13-16-8-6-5-7-9-16/h5-9,15,17H,3-4,10-14H2,1-2H3
InChIKeyBBUSAADHHSZHIQ-UHFFFAOYSA-N
XLogP3.23
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-benzyl-6-methylmorpholine-4-carboxylate
CID 110644179
butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102144353
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 124656833
benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate
CID 99564646
(2S,6R)-2-(2-hydroxypropan-2-yl)-6-(phenylmethoxymethyl)morpholine-4-carboxylic acid
CID 118306605
2-hydroxyethyl 2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate
CID 102938985
benzyl (2S)-2-(ethoxymethyl)morpholine-4-carboxylate
CID 175632002
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
butyl 2-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]thiomorpholine-4-carboxylate
CID 175802956
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
(6R)-2-methyl-6-(phenylmethoxymethyl)morpholine
CID 68662666
5-(phenylmethoxymethyl)-3-undecyl-1,3-oxazolidin-2-one
CID 2793780

Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate?
The IUPAC name of butyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate (CID 118024658) is butyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate.
What is the SMILES notation for butyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate?
The canonical SMILES for butyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate is CCCCOC(=O)N1CC(C)OC(COCc2ccccc2)C1.
What is the InChIKey of butyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate?
The InChIKey is BBUSAADHHSZHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-3-4-10-22-18(20)19-11-15(2)23-17(12-19)14-21-13-16-8-6-5-7-9-16/h5-9,15,17H,3-4,10-14H2,1-2H3.
What are the key properties of butyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate?
butyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 118024658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).