ethyl 2-(4-methyloxan-4-yl)-2-(phenoxycarbonylamino)acetate

C17H23NO5 — CID 170438611

IUPACethyl 2-(4-methyloxan-4-yl)-2-(phenoxycarbonylamino)acetate
SMILESCCOC(=O)C(NC(=O)Oc1ccccc1)C1(C)CCOCC1
InChIInChI=1S/C17H23NO5/c1-3-22-15(19)14(17(2)9-11-21-12-10-17)18-16(20)23-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3,(H,18,20)
InChIKeyXPBDWEJPGSAVAF-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.52
Rot. Bonds5

About ethyl 2-(4-methyloxan-4-yl)-2-(phenoxycarbonylamino)acetate

ethyl 2-(4-methyloxan-4-yl)-2-(phenoxycarbonylamino)acetate (PubChem CID 170438611) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is ethyl 2-(4-methyloxan-4-yl)-2-(phenoxycarbonylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methyloxan-4-yl)-2-(phenoxycarbonylamino)acetate
PubChem CID170438611
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nameethyl 2-(4-methyloxan-4-yl)-2-(phenoxycarbonylamino)acetate
SMILESCCOC(=O)C(NC(=O)Oc1ccccc1)C1(C)CCOCC1
InChIInChI=1S/C17H23NO5/c1-3-22-15(19)14(17(2)9-11-21-12-10-17)18-16(20)23-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3,(H,18,20)
InChIKeyXPBDWEJPGSAVAF-UHFFFAOYSA-N
XLogP2.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,2-bis(4-methyloxan-4-yl)acetate
CID 175344737
phenyl N-[1-(oxan-4-yl)ethyl]carbamate
CID 103771775
phenyl N-[1-oxo-1-(propylamino)propan-2-yl]carbamate
CID 60659612
methyl 3-hydroxy-2-(phenoxycarbonylamino)propanoate
CID 43407067
phenyl N-hex-1-yn-3-ylcarbamate
CID 103528912
ethyl 2-morpholin-4-ium-4-yl-2-phenylacetate
CID 3435189
phenyl N-(1-cyanobutyl)carbamate
CID 61122017
ethyl 3-naphthalen-1-yl-3-oxo-2-(phenoxycarbonylamino)propanoate
CID 139842745
phenyl N-[2-(2-aminoethyl)pentyl]carbamate
CID 106116281
phenyl N-(2-aminobutyl)carbamate
CID 63732215
phenyl N-(1-amino-1-sulfanylidenebutan-2-yl)carbamate
CID 61124407
phenyl N-(4-amino-4-oxobutan-2-yl)carbamate
CID 115674676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyloxan-4-yl)-2-(phenoxycarbonylamino)acetate?
The IUPAC name of ethyl 2-(4-methyloxan-4-yl)-2-(phenoxycarbonylamino)acetate (CID 170438611) is ethyl 2-(4-methyloxan-4-yl)-2-(phenoxycarbonylamino)acetate.
What is the SMILES notation for ethyl 2-(4-methyloxan-4-yl)-2-(phenoxycarbonylamino)acetate?
The canonical SMILES for ethyl 2-(4-methyloxan-4-yl)-2-(phenoxycarbonylamino)acetate is CCOC(=O)C(NC(=O)Oc1ccccc1)C1(C)CCOCC1.
What is the InChIKey of ethyl 2-(4-methyloxan-4-yl)-2-(phenoxycarbonylamino)acetate?
The InChIKey is XPBDWEJPGSAVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-3-22-15(19)14(17(2)9-11-21-12-10-17)18-16(20)23-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3,(H,18,20).
What are the key properties of ethyl 2-(4-methyloxan-4-yl)-2-(phenoxycarbonylamino)acetate?
ethyl 2-(4-methyloxan-4-yl)-2-(phenoxycarbonylamino)acetate has a molecular weight of 321.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyloxan-4-yl)-2-(phenoxycarbonylamino)acetate is sourced from PubChem (CID 170438611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).