tert-butyl (3S,4R)-3-but-2-ynoyl-4-methylpiperidine-1-carboxylate;tert-butyl (5S)-2-but-2-ynoyl-5-propan-2-ylmorpholine-4-carboxylate;ethane

C33H54N2O7 — CID 162724093

IUPACtert-butyl (3S,4R)-3-but-2-ynoyl-4-methylpiperidine-1-carboxylate;tert-butyl (5S)-2-but-2-ynoyl-5-propan-2-ylmorpholine-4-carboxylate;ethane
SMILESCC.CC#CC(=O)C1CN(C(=O)OC(C)(C)C)[C@@H](C(C)C)CO1.CC#CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C
InChIInChI=1S/C16H25NO4.C15H23NO3.C2H6/c1-7-8-13(18)14-9-17(12(10-20-14)11(2)3)15(19)21-16(4,5)6;1-6-7-13(17)12-10-16(9-8-11(12)2)14(18)19-15(3,4)5;1-2/h11-12,14H,9-10H2,1-6H3;11-12H,8-10H2,1-5H3;1-2H3/t12-,14?;11-,12-;/m11./s1
InChIKeyFXJCEENBXQUIBS-AQHUVBBQSA-N
MW590.80 g/mol
LogP5.74
Rot. Bonds3

About tert-butyl (3S,4R)-3-but-2-ynoyl-4-methylpiperidine-1-carboxylate;tert-butyl (5S)-2-but-2-ynoyl-5-propan-2-ylmorpholine-4-carboxylate;ethane

tert-butyl (3S,4R)-3-but-2-ynoyl-4-methylpiperidine-1-carboxylate;tert-butyl (5S)-2-but-2-ynoyl-5-propan-2-ylmorpholine-4-carboxylate;ethane (PubChem CID 162724093) has the molecular formula C33H54N2O7 and a molecular weight of 590.80 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-but-2-ynoyl-4-methylpiperidine-1-carboxylate;tert-butyl (5S)-2-but-2-ynoyl-5-propan-2-ylmorpholine-4-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-but-2-ynoyl-4-methylpiperidine-1-carboxylate;tert-butyl (5S)-2-but-2-ynoyl-5-propan-2-ylmorpholine-4-carboxylate;ethane
PubChem CID162724093
Molecular FormulaC33H54N2O7
Molecular Weight590.80 g/mol
Exact Mass590.39
IUPAC Nametert-butyl (3S,4R)-3-but-2-ynoyl-4-methylpiperidine-1-carboxylate;tert-butyl (5S)-2-but-2-ynoyl-5-propan-2-ylmorpholine-4-carboxylate;ethane
SMILESCC.CC#CC(=O)C1CN(C(=O)OC(C)(C)C)[C@@H](C(C)C)CO1.CC#CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C
InChIInChI=1S/C16H25NO4.C15H23NO3.C2H6/c1-7-8-13(18)14-9-17(12(10-20-14)11(2)3)15(19)21-16(4,5)6;1-6-7-13(17)12-10-16(9-8-11(12)2)14(18)19-15(3,4)5;1-2/h11-12,14H,9-10H2,1-6H3;11-12H,8-10H2,1-5H3;1-2H3/t12-,14?;11-,12-;/m11./s1
InChIKeyFXJCEENBXQUIBS-AQHUVBBQSA-N
XLogP5.74
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.80
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl (3S,4R)-3-but-2-ynoyl-4-methylpiperidine-1-carboxylate;tert-butyl (5S)-2-but-2-ynoyl-5-propan-2-ylmorpholine-4-carboxylate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-ylmorpholine-2-carboxylic acid
CID 162723825
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
(2S,7S)-7-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazocane-2-carboxylic acid
CID 171841312
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 3-[3,3-bis(methylsulfanyl)prop-2-enoyl]-4-methylpiperidine-1-carboxylate
CID 139481926
(4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid
CID 164664972
tert-butyl (3S,4R)-4-hydroxy-3-propan-2-ylpiperidine-1-carboxylate
CID 155905155
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl 3-(2-propan-2-ylmorpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 75448497

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-but-2-ynoyl-4-methylpiperidine-1-carboxylate;tert-butyl (5S)-2-but-2-ynoyl-5-propan-2-ylmorpholine-4-carboxylate;ethane?
The IUPAC name of tert-butyl (3S,4R)-3-but-2-ynoyl-4-methylpiperidine-1-carboxylate;tert-butyl (5S)-2-but-2-ynoyl-5-propan-2-ylmorpholine-4-carboxylate;ethane (CID 162724093) is tert-butyl (3S,4R)-3-but-2-ynoyl-4-methylpiperidine-1-carboxylate;tert-butyl (5S)-2-but-2-ynoyl-5-propan-2-ylmorpholine-4-carboxylate;ethane.
What is the SMILES notation for tert-butyl (3S,4R)-3-but-2-ynoyl-4-methylpiperidine-1-carboxylate;tert-butyl (5S)-2-but-2-ynoyl-5-propan-2-ylmorpholine-4-carboxylate;ethane?
The canonical SMILES for tert-butyl (3S,4R)-3-but-2-ynoyl-4-methylpiperidine-1-carboxylate;tert-butyl (5S)-2-but-2-ynoyl-5-propan-2-ylmorpholine-4-carboxylate;ethane is CC.CC#CC(=O)C1CN(C(=O)OC(C)(C)C)[C@@H](C(C)C)CO1.CC#CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C.
What is the InChIKey of tert-butyl (3S,4R)-3-but-2-ynoyl-4-methylpiperidine-1-carboxylate;tert-butyl (5S)-2-but-2-ynoyl-5-propan-2-ylmorpholine-4-carboxylate;ethane?
The InChIKey is FXJCEENBXQUIBS-AQHUVBBQSA-N. The full InChI is InChI=1S/C16H25NO4.C15H23NO3.C2H6/c1-7-8-13(18)14-9-17(12(10-20-14)11(2)3)15(19)21-16(4,5)6;1-6-7-13(17)12-10-16(9-8-11(12)2)14(18)19-15(3,4)5;1-2/h11-12,14H,9-10H2,1-6H3;11-12H,8-10H2,1-5H3;1-2H3/t12-,14?;11-,12-;/m11./s1.
What are the key properties of tert-butyl (3S,4R)-3-but-2-ynoyl-4-methylpiperidine-1-carboxylate;tert-butyl (5S)-2-but-2-ynoyl-5-propan-2-ylmorpholine-4-carboxylate;ethane?
tert-butyl (3S,4R)-3-but-2-ynoyl-4-methylpiperidine-1-carboxylate;tert-butyl (5S)-2-but-2-ynoyl-5-propan-2-ylmorpholine-4-carboxylate;ethane has a molecular weight of 590.80 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-but-2-ynoyl-4-methylpiperidine-1-carboxylate;tert-butyl (5S)-2-but-2-ynoyl-5-propan-2-ylmorpholine-4-carboxylate;ethane is sourced from PubChem (CID 162724093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).