tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-3-hydroxypiperidine-1-carboxylate

C20H31F3N2O6 — CID 163513900

IUPACtert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-3-hydroxypiperidine-1-carboxylate
SMILESCCOC(=O)CN(C(=O)C1(C(F)(F)F)CCC1)[C@]1(O)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31F3N2O6/c1-5-30-14(26)12-25(15(27)18(8-6-9-18)20(21,22)23)19(29)10-7-11-24(13-19)16(28)31-17(2,3)4/h29H,5-13H2,1-4H3/t19-/m0/s1
InChIKeyDFAZYDVRSQVZNQ-IBGZPJMESA-N
MW452.47 g/mol
LogP2.83
Rot. Bonds5

About tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-3-hydroxypiperidine-1-carboxylate

tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-3-hydroxypiperidine-1-carboxylate (PubChem CID 163513900) has the molecular formula C20H31F3N2O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-3-hydroxypiperidine-1-carboxylate
PubChem CID163513900
Molecular FormulaC20H31F3N2O6
Molecular Weight452.47 g/mol
Exact Mass452.21
IUPAC Nametert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-3-hydroxypiperidine-1-carboxylate
SMILESCCOC(=O)CN(C(=O)C1(C(F)(F)F)CCC1)[C@]1(O)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31F3N2O6/c1-5-30-14(26)12-25(15(27)18(8-6-9-18)20(21,22)23)19(29)10-7-11-24(13-19)16(28)31-17(2,3)4/h29H,5-13H2,1-4H3/t19-/m0/s1
InChIKeyDFAZYDVRSQVZNQ-IBGZPJMESA-N
XLogP2.83
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-3-hydroxypiperidine-1-carboxylate (CID 163513900) is tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-3-hydroxypiperidine-1-carboxylate is CCOC(=O)CN(C(=O)C1(C(F)(F)F)CCC1)[C@]1(O)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is DFAZYDVRSQVZNQ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H31F3N2O6/c1-5-30-14(26)12-25(15(27)18(8-6-9-18)20(21,22)23)19(29)10-7-11-24(13-19)16(28)31-17(2,3)4/h29H,5-13H2,1-4H3/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-[1-(trifluoromethyl)cyclobutanecarbonyl]amino]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 163513900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).