ethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate

C24H31N3O5 — CID 163137510

IUPACethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)NCc3ccco3)[C@H](CC)C2)c1
InChIInChI=1S/C24H31N3O5/c1-3-17-16-27(11-10-18(17)14-22(28)25-15-21-9-6-12-32-21)24(30)26-20-8-5-7-19(13-20)23(29)31-4-2/h5-9,12-13,17-18H,3-4,10-11,14-16H2,1-2H3,(H,25,28)(H,26,30)/t17-,18+/m1/s1
InChIKeyINNAVFUQLNGFMZ-MSOLQXFVSA-N
MW441.53 g/mol
LogP4.04
Rot. Bonds8

About ethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate

ethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate (PubChem CID 163137510) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate
PubChem CID163137510
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nameethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)NCc3ccco3)[C@H](CC)C2)c1
InChIInChI=1S/C24H31N3O5/c1-3-17-16-27(11-10-18(17)14-22(28)25-15-21-9-6-12-32-21)24(30)26-20-8-5-7-19(13-20)23(29)31-4-2/h5-9,12-13,17-18H,3-4,10-11,14-16H2,1-2H3,(H,25,28)(H,26,30)/t17-,18+/m1/s1
InChIKeyINNAVFUQLNGFMZ-MSOLQXFVSA-N
XLogP4.04
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
CID 163064560
ethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
CID 73147860
ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
CID 11912413
3-ethyl-N-(3-methoxyphenyl)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-1-carboxamide
CID 73139411
1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076129
ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 6625829
(3S,4S)-3-ethyl-N-(3-methoxyphenyl)-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-1-carboxamide
CID 162806830
4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 73139265
(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 162904175
3-ethyl-4-[2-(3-hydroxyanilino)-2-oxoethyl]-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 163176741
3-ethyl-4-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 73139388
ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)benzoyl]amino]benzoate
CID 109054059

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate (CID 163137510) is ethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)NCc3ccco3)[C@H](CC)C2)c1.
What is the InChIKey of ethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate?
The InChIKey is INNAVFUQLNGFMZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-3-17-16-27(11-10-18(17)14-22(28)25-15-21-9-6-12-32-21)24(30)26-20-8-5-7-19(13-20)23(29)31-4-2/h5-9,12-13,17-18H,3-4,10-11,14-16H2,1-2H3,(H,25,28)(H,26,30)/t17-,18+/m1/s1.
What are the key properties of ethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate?
ethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate has a molecular weight of 441.53 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 163137510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).