ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate

C17H21NO4 — CID 94041930

IUPACethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C17H21NO4/c1-2-21-17(20)14-4-3-8-18(11-14)16(19)13-5-6-15-12(10-13)7-9-22-15/h5-6,10,14H,2-4,7-9,11H2,1H3/t14-/m0/s1
InChIKeyVFCRUARWYFMLKL-AWEZNQCLSA-N
MW303.36 g/mol
LogP2.04
Rot. Bonds3

About ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate

ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate (PubChem CID 94041930) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate
PubChem CID94041930
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C17H21NO4/c1-2-21-17(20)14-4-3-8-18(11-14)16(19)13-5-6-15-12(10-13)7-9-22-15/h5-6,10,14H,2-4,7-9,11H2,1H3/t14-/m0/s1
InChIKeyVFCRUARWYFMLKL-AWEZNQCLSA-N
XLogP2.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate
CID 25163445
ethyl 1-(4-amino-3-hydroxybenzoyl)piperidine-3-carboxylate
CID 107074308
ethyl 1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxylate
CID 47016940
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidine-3-carboxylate
CID 6930883
ethyl 1-(1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate
CID 110765068
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3R)-1-(4-ethoxy-3-methoxybenzoyl)piperidine-3-carboxylate
CID 94014630
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate (CID 94041930) is ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)CCO3)C1.
What is the InChIKey of ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate?
The InChIKey is VFCRUARWYFMLKL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-21-17(20)14-4-3-8-18(11-14)16(19)13-5-6-15-12(10-13)7-9-22-15/h5-6,10,14H,2-4,7-9,11H2,1H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate?
ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 94041930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).