ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate

C21H24N2O4 — CID 32799778

IUPACethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc1
InChIInChI=1S/C21H24N2O4/c1-2-25-21(24)16-7-9-20(22-14-16)23-10-3-5-17(23)15-6-8-18-19(13-15)27-12-4-11-26-18/h6-9,13-14,17H,2-5,10-12H2,1H3/t17-/m1/s1
InChIKeyBUGWBLSVNAEQLZ-QGZVFWFLSA-N
MW368.43 g/mol
LogP3.76
Rot. Bonds4

About ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate

ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 32799778) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate
PubChem CID32799778
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc1
InChIInChI=1S/C21H24N2O4/c1-2-25-21(24)16-7-9-20(22-14-16)23-10-3-5-17(23)15-6-8-18-19(13-15)27-12-4-11-26-18/h6-9,13-14,17H,2-5,10-12H2,1H3/t17-/m1/s1
InChIKeyBUGWBLSVNAEQLZ-QGZVFWFLSA-N
XLogP3.76
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-propylpyridine-3-carboxamide
CID 75463725
5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
CID 122047555
methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate
CID 94023511
2-[1-(5-ethoxycarbonyl-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 61370312
ethyl 6-(2-ethylpiperidin-1-yl)pyridine-3-carboxylate
CID 103613521
6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 51886207
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-pentan-3-ylpyridine-3-sulfonamide
CID 55816702
ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate
CID 124733137
ethyl 3-[(2R)-3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate
CID 32525166
1-[[6-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 26441291
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate
CID 32800817

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate (CID 32799778) is ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc1.
What is the InChIKey of ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate?
The InChIKey is BUGWBLSVNAEQLZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-2-25-21(24)16-7-9-20(22-14-16)23-10-3-5-17(23)15-6-8-18-19(13-15)27-12-4-11-26-18/h6-9,13-14,17H,2-5,10-12H2,1H3/t17-/m1/s1.
What are the key properties of ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate?
ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 32799778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).