ethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate

C26H32N2O4S — CID 93001860

IUPACethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](c3ccccc3)CN(C(=O)Cc3cccs3)C2)C1
InChIInChI=1S/C26H32N2O4S/c1-2-32-26(31)20-10-6-12-27(16-20)25(30)22-14-21(19-8-4-3-5-9-19)17-28(18-22)24(29)15-23-11-7-13-33-23/h3-5,7-9,11,13,20-22H,2,6,10,12,14-18H2,1H3/t20-,21+,22-/m1/s1
InChIKeyYXPQRIZOCVJGKS-BHIFYINESA-N
MW468.62 g/mol
LogP3.72
Rot. Bonds6

About ethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 93001860) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is ethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID93001860
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Nameethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](c3ccccc3)CN(C(=O)Cc3cccs3)C2)C1
InChIInChI=1S/C26H32N2O4S/c1-2-32-26(31)20-10-6-12-27(16-20)25(30)22-14-21(19-8-4-3-5-9-19)17-28(18-22)24(29)15-23-11-7-13-33-23/h3-5,7-9,11,13,20-22H,2,6,10,12,14-18H2,1H3/t20-,21+,22-/m1/s1
InChIKeyYXPQRIZOCVJGKS-BHIFYINESA-N
XLogP3.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[1-(thiophene-2-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate
CID 90510988
ethyl (3R)-1-(4-thiophen-2-ylbutanoyl)piperidine-3-carboxylate
CID 51681583
ethyl 1-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 46065240
ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 92995295
ethyl 1-[1-[(3-methoxyphenyl)carbamoyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate
CID 42865473
ethyl 1-[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993757
ethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 92995438
ethyl 1-(2-methyl-2-thiophen-2-ylpropanoyl)piperidine-3-carboxylate
CID 110698415
1-[3-(ethoxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110418083
ethyl 1-[2-(furan-2-yl)acetyl]piperidine-3-carboxylate
CID 110690641
3-(3-ethoxycarbonylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103549686
ethyl 1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 43623395

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate (CID 93001860) is ethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H](c3ccccc3)CN(C(=O)Cc3cccs3)C2)C1.
What is the InChIKey of ethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is YXPQRIZOCVJGKS-BHIFYINESA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-2-32-26(31)20-10-6-12-27(16-20)25(30)22-14-21(19-8-4-3-5-9-19)17-28(18-22)24(29)15-23-11-7-13-33-23/h3-5,7-9,11,13,20-22H,2,6,10,12,14-18H2,1H3/t20-,21+,22-/m1/s1.
What are the key properties of ethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 468.62 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93001860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).