ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

C23H29NO5 — CID 42095434

IUPACethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(C)oc2C)C1
InChIInChI=1S/C23H29NO5/c1-5-28-22(26)23(14-18-8-6-9-19(13-18)27-4)10-7-11-24(15-23)21(25)20-12-16(2)29-17(20)3/h6,8-9,12-13H,5,7,10-11,14-15H2,1-4H3/t23-/m1/s1
InChIKeyDPNDAHYHAQRRPG-HSZRJFAPSA-N
MW399.49 g/mol
LogP3.93
Rot. Bonds6

About ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 42095434) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
PubChem CID42095434
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Nameethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(C)oc2C)C1
InChIInChI=1S/C23H29NO5/c1-5-28-22(26)23(14-18-8-6-9-19(13-18)27-4)10-7-11-24(15-23)21(25)20-12-16(2)29-17(20)3/h6,8-9,12-13H,5,7,10-11,14-15H2,1-4H3/t23-/m1/s1
InChIKeyDPNDAHYHAQRRPG-HSZRJFAPSA-N
XLogP3.93
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25371387
ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 25279953
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate
CID 25370338
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate
CID 25370341
ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 45201961
ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
CID 45181438
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 42395681
ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate
CID 45180380
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 42345116
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 42507715
ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 42217106
(3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97120972

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate (CID 42095434) is ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(C)oc2C)C1.
What is the InChIKey of ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is DPNDAHYHAQRRPG-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H29NO5/c1-5-28-22(26)23(14-18-8-6-9-19(13-18)27-4)10-7-11-24(15-23)21(25)20-12-16(2)29-17(20)3/h6,8-9,12-13H,5,7,10-11,14-15H2,1-4H3/t23-/m1/s1.
What are the key properties of ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 42095434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).