tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate

C16H21NO4 — CID 15649498

IUPACtert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1OCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)13-14(18)17(9-10-20-13)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeyRGRMBMDIPFBUOO-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.76
Rot. Bonds3

About tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate

tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate (PubChem CID 15649498) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate
PubChem CID15649498
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1OCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)13-14(18)17(9-10-20-13)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeyRGRMBMDIPFBUOO-UHFFFAOYSA-N
XLogP1.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate
CID 54226907
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
4-benzyl-2-[hydroxy(phenyl)methyl]morpholin-3-one;ethane
CID 142864924
tert-butyl 2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-3-oxomorpholin-2-yl]propanoate
CID 118496428
tert-butyl N-[(2R)-4-benzylmorpholin-2-yl]-N-methylcarbamate
CID 124637607
tert-butyl N-[(2S)-4-benzylmorpholin-2-yl]-N-methylcarbamate
CID 124637606
tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 101479674
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
4-benzyl-2-[(4-methylphenyl)methyl]morpholin-3-one
CID 142864915
tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
CID 132575495
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate?
The IUPAC name of tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate (CID 15649498) is tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate?
The canonical SMILES for tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate is CC(C)(C)OC(=O)C1OCCN(Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate?
The InChIKey is RGRMBMDIPFBUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)13-14(18)17(9-10-20-13)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3.
What are the key properties of tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate?
tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate is sourced from PubChem (CID 15649498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).