dipotassium;ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)propanoate;carbonate

C14H17K2NO6 — CID 161484171

IUPACdipotassium;ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)propanoate;carbonate
SMILESCCOC(=O)C(C)c1ccc2c(c1)OCCN2.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C13H17NO3.CH2O3.2K/c1-3-16-13(15)9(2)10-4-5-11-12(8-10)17-7-6-14-11;2-1(3)4;;/h4-5,8-9,14H,3,6-7H2,1-2H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyFWRUZGMOZLQMGC-UHFFFAOYSA-L
MW373.49 g/mol
LogP-6.28
Rot. Bonds3

About dipotassium;ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)propanoate;carbonate

dipotassium;ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)propanoate;carbonate (PubChem CID 161484171) has the molecular formula C14H17K2NO6 and a molecular weight of 373.49 g/mol. Its IUPAC name is dipotassium;ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)propanoate;carbonate.

Molecular Properties

Compound Namedipotassium;ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)propanoate;carbonate
PubChem CID161484171
Molecular FormulaC14H17K2NO6
Molecular Weight373.49 g/mol
Exact Mass373.03
IUPAC Namedipotassium;ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)propanoate;carbonate
SMILESCCOC(=O)C(C)c1ccc2c(c1)OCCN2.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C13H17NO3.CH2O3.2K/c1-3-16-13(15)9(2)10-4-5-11-12(8-10)17-7-6-14-11;2-1(3)4;;/h4-5,8-9,14H,3,6-7H2,1-2H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyFWRUZGMOZLQMGC-UHFFFAOYSA-L
XLogP-6.28
TPSA110.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 5-6.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 16244461
methyl 3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
CID 18961793
rac-(3aR,4S,9bS)-6-ethoxy-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
CID 99948059
ethyl 6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 156014491
ethyl (3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 164673711
2-[8-Methoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
CID 18959578
Methyl 2-[8-methoxy-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetate
CID 54214512
Ethyl 3-{2-fluoro-4-[(1,2,3,4-tetrahydroquinolin-8-yloxy)methyl]phenyl}propanoate
CID 59368737
methyl 3-[6-fluoro-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoate
CID 123533863
methyl 3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate
CID 131974938
Ethyl 2-[[4-[3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]methyl]pentanoate
CID 142234922
methyl 2-(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-7-yl)acetate
CID 156566212

Frequently Asked Questions

What is the IUPAC name of dipotassium;ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)propanoate;carbonate?
The IUPAC name of dipotassium;ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)propanoate;carbonate (CID 161484171) is dipotassium;ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)propanoate;carbonate.
What is the SMILES notation for dipotassium;ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)propanoate;carbonate?
The canonical SMILES for dipotassium;ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)propanoate;carbonate is CCOC(=O)C(C)c1ccc2c(c1)OCCN2.O=C([O-])[O-].[K+].[K+].
What is the InChIKey of dipotassium;ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)propanoate;carbonate?
The InChIKey is FWRUZGMOZLQMGC-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H17NO3.CH2O3.2K/c1-3-16-13(15)9(2)10-4-5-11-12(8-10)17-7-6-14-11;2-1(3)4;;/h4-5,8-9,14H,3,6-7H2,1-2H3;(H2,2,3,4);;/q;;2*+1/p-2.
What are the key properties of dipotassium;ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)propanoate;carbonate?
dipotassium;ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)propanoate;carbonate has a molecular weight of 373.49 g/mol, XLogP of -6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;ethyl 2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)propanoate;carbonate is sourced from PubChem (CID 161484171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).