ethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate

C19H22ClNO4 — CID 26326730

IUPACethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)c1oc2c(Cl)cc(C)cc2c1C
InChIInChI=1S/C19H22ClNO4/c1-4-24-19(23)15-7-5-6-8-21(15)18(22)16-12(3)13-9-11(2)10-14(20)17(13)25-16/h9-10,15H,4-8H2,1-3H3/t15-/m0/s1
InChIKeyATDSEURTUZRFBT-HNNXBMFYSA-N
MW363.84 g/mol
LogP4.26
Rot. Bonds3

About ethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate

ethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate (PubChem CID 26326730) has the molecular formula C19H22ClNO4 and a molecular weight of 363.84 g/mol. Its IUPAC name is ethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate
PubChem CID26326730
Molecular FormulaC19H22ClNO4
Molecular Weight363.84 g/mol
Exact Mass363.12
IUPAC Nameethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)c1oc2c(Cl)cc(C)cc2c1C
InChIInChI=1S/C19H22ClNO4/c1-4-24-19(23)15-7-5-6-8-21(15)18(22)16-12(3)13-9-11(2)10-14(20)17(13)25-16/h9-10,15H,4-8H2,1-3H3/t15-/m0/s1
InChIKeyATDSEURTUZRFBT-HNNXBMFYSA-N
XLogP4.26
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate (CID 26326730) is ethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1C(=O)c1oc2c(Cl)cc(C)cc2c1C.
What is the InChIKey of ethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate?
The InChIKey is ATDSEURTUZRFBT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22ClNO4/c1-4-24-19(23)15-7-5-6-8-21(15)18(22)16-12(3)13-9-11(2)10-14(20)17(13)25-16/h9-10,15H,4-8H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate?
ethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate has a molecular weight of 363.84 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 26326730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).