4-O-ethyl 1-O-methyl 2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-methylbutanedioate

C17H29NO6 — CID 118454167

IUPAC4-O-ethyl 1-O-methyl 2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-methylbutanedioate
SMILESCCOC(=O)CC(C)(CN(C(=O)OC(C)(C)C)C1CC1)C(=O)OC
InChIInChI=1S/C17H29NO6/c1-7-23-13(19)10-17(5,14(20)22-6)11-18(12-8-9-12)15(21)24-16(2,3)4/h12H,7-11H2,1-6H3
InChIKeyDZXUKPGVGUPFAB-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.52
Rot. Bonds7

About 4-O-ethyl 1-O-methyl 2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-methylbutanedioate

4-O-ethyl 1-O-methyl 2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-methylbutanedioate (PubChem CID 118454167) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-methylbutanedioate
PubChem CID118454167
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Name4-O-ethyl 1-O-methyl 2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-methylbutanedioate
SMILESCCOC(=O)CC(C)(CN(C(=O)OC(C)(C)C)C1CC1)C(=O)OC
InChIInChI=1S/C17H29NO6/c1-7-23-13(19)10-17(5,14(20)22-6)11-18(12-8-9-12)15(21)24-16(2,3)4/h12H,7-11H2,1-6H3
InChIKeyDZXUKPGVGUPFAB-UHFFFAOYSA-N
XLogP2.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-methylbutanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-methylbutanedioate (CID 118454167) is 4-O-ethyl 1-O-methyl 2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-methylbutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-methylbutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-methylbutanedioate is CCOC(=O)CC(C)(CN(C(=O)OC(C)(C)C)C1CC1)C(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O-methyl 2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-methylbutanedioate?
The InChIKey is DZXUKPGVGUPFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO6/c1-7-23-13(19)10-17(5,14(20)22-6)11-18(12-8-9-12)15(21)24-16(2,3)4/h12H,7-11H2,1-6H3.
What are the key properties of 4-O-ethyl 1-O-methyl 2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-methylbutanedioate?
4-O-ethyl 1-O-methyl 2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-methylbutanedioate has a molecular weight of 343.42 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-methylbutanedioate is sourced from PubChem (CID 118454167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).