methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate

C17H21NO6 — CID 14055711

IUPACmethyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate
SMILESCOC(=O)C1C(C)OC(=O)C(C)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO6/c1-10-14(13(16(20)22-3)11(2)24-15(10)19)18-17(21)23-9-12-7-5-4-6-8-12/h4-8,10-11,13-14H,9H2,1-3H3,(H,18,21)
InChIKeyOWIADDNNCWMYER-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.65
Rot. Bonds4

About methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate

methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate (PubChem CID 14055711) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate
PubChem CID14055711
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Namemethyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate
SMILESCOC(=O)C1C(C)OC(=O)C(C)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO6/c1-10-14(13(16(20)22-3)11(2)24-15(10)19)18-17(21)23-9-12-7-5-4-6-8-12/h4-8,10-11,13-14H,9H2,1-3H3,(H,18,21)
InChIKeyOWIADDNNCWMYER-UHFFFAOYSA-N
XLogP1.65
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 14330860
methyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59847813
methyl (4S)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134950616
methyl (2S,3R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58339576
benzyl N-[(3R,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]carbamate
CID 134846363
benzyl N-[(2S,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]carbamate
CID 102288757
benzyl N-[(3S,4S)-3-methyloxan-4-yl]carbamate
CID 59735018
benzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate
CID 162966313
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164670189
ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 130456883
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate (CID 14055711) is methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate is COC(=O)C1C(C)OC(=O)C(C)C1NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate?
The InChIKey is OWIADDNNCWMYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-10-14(13(16(20)22-3)11(2)24-15(10)19)18-17(21)23-9-12-7-5-4-6-8-12/h4-8,10-11,13-14H,9H2,1-3H3,(H,18,21).
What are the key properties of methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate?
methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate is sourced from PubChem (CID 14055711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).