ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate

C19H25NO5 — CID 95187154

IUPACethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H25NO5/c1-3-23-19(22)13(2)20-8-6-14(7-9-20)18(21)15-4-5-16-17(12-15)25-11-10-24-16/h4-5,12-14H,3,6-11H2,1-2H3/t13-/m0/s1
InChIKeyXQKMKRLHWYLDGY-ZDUSSCGKSA-N
MW347.41 g/mol
LogP2.30
Rot. Bonds5

About ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate

ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate (PubChem CID 95187154) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate
PubChem CID95187154
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nameethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H25NO5/c1-3-23-19(22)13(2)20-8-6-14(7-9-20)18(21)15-4-5-16-17(12-15)25-11-10-24-16/h4-5,12-14H,3,6-11H2,1-2H3/t13-/m0/s1
InChIKeyXQKMKRLHWYLDGY-ZDUSSCGKSA-N
XLogP2.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 42883794
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 18142936
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-methylbutan-1-one
CID 51332148
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
CID 97035578
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 55591308
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 43054461
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methanone
CID 25469740
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 75466640
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one
CID 46449744
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone
CID 33184971
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]methanone
CID 33184078

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate (CID 95187154) is ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate is CCOC(=O)[C@H](C)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate?
The InChIKey is XQKMKRLHWYLDGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25NO5/c1-3-23-19(22)13(2)20-8-6-14(7-9-20)18(21)15-4-5-16-17(12-15)25-11-10-24-16/h4-5,12-14H,3,6-11H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate?
ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate has a molecular weight of 347.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate is sourced from PubChem (CID 95187154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).