tert-butyl (3R)-3-[6-[[(2R)-2-methylmorpholine-4-carbonyl]amino]hex-1-en-2-yl]morpholine-4-carboxylate

C21H37N3O5 — CID 170019231

IUPACtert-butyl (3R)-3-[6-[[(2R)-2-methylmorpholine-4-carbonyl]amino]hex-1-en-2-yl]morpholine-4-carboxylate
SMILESC=C(CCCCNC(=O)N1CCO[C@H](C)C1)[C@@H]1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H37N3O5/c1-16(18-15-27-12-11-24(18)20(26)29-21(3,4)5)8-6-7-9-22-19(25)23-10-13-28-17(2)14-23/h17-18H,1,6-15H2,2-5H3,(H,22,25)/t17-,18+/m1/s1
InChIKeyPRWPAWPTTLYBQA-MSOLQXFVSA-N
MW411.54 g/mol
LogP2.78
Rot. Bonds6

About tert-butyl (3R)-3-[6-[[(2R)-2-methylmorpholine-4-carbonyl]amino]hex-1-en-2-yl]morpholine-4-carboxylate

tert-butyl (3R)-3-[6-[[(2R)-2-methylmorpholine-4-carbonyl]amino]hex-1-en-2-yl]morpholine-4-carboxylate (PubChem CID 170019231) has the molecular formula C21H37N3O5 and a molecular weight of 411.54 g/mol. Its IUPAC name is tert-butyl (3R)-3-[6-[[(2R)-2-methylmorpholine-4-carbonyl]amino]hex-1-en-2-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[6-[[(2R)-2-methylmorpholine-4-carbonyl]amino]hex-1-en-2-yl]morpholine-4-carboxylate
PubChem CID170019231
Molecular FormulaC21H37N3O5
Molecular Weight411.54 g/mol
Exact Mass411.27
IUPAC Nametert-butyl (3R)-3-[6-[[(2R)-2-methylmorpholine-4-carbonyl]amino]hex-1-en-2-yl]morpholine-4-carboxylate
SMILESC=C(CCCCNC(=O)N1CCO[C@H](C)C1)[C@@H]1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H37N3O5/c1-16(18-15-27-12-11-24(18)20(26)29-21(3,4)5)8-6-7-9-22-19(25)23-10-13-28-17(2)14-23/h17-18H,1,6-15H2,2-5H3,(H,22,25)/t17-,18+/m1/s1
InChIKeyPRWPAWPTTLYBQA-MSOLQXFVSA-N
XLogP2.78
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[6-[[(2R)-2-methylmorpholine-4-carbonyl]amino]hex-1-en-2-yl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[6-[[(2R)-2-methylmorpholine-4-carbonyl]amino]hex-1-en-2-yl]morpholine-4-carboxylate (CID 170019231) is tert-butyl (3R)-3-[6-[[(2R)-2-methylmorpholine-4-carbonyl]amino]hex-1-en-2-yl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[6-[[(2R)-2-methylmorpholine-4-carbonyl]amino]hex-1-en-2-yl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[6-[[(2R)-2-methylmorpholine-4-carbonyl]amino]hex-1-en-2-yl]morpholine-4-carboxylate is C=C(CCCCNC(=O)N1CCO[C@H](C)C1)[C@@H]1COCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-[6-[[(2R)-2-methylmorpholine-4-carbonyl]amino]hex-1-en-2-yl]morpholine-4-carboxylate?
The InChIKey is PRWPAWPTTLYBQA-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H37N3O5/c1-16(18-15-27-12-11-24(18)20(26)29-21(3,4)5)8-6-7-9-22-19(25)23-10-13-28-17(2)14-23/h17-18H,1,6-15H2,2-5H3,(H,22,25)/t17-,18+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[6-[[(2R)-2-methylmorpholine-4-carbonyl]amino]hex-1-en-2-yl]morpholine-4-carboxylate?
tert-butyl (3R)-3-[6-[[(2R)-2-methylmorpholine-4-carbonyl]amino]hex-1-en-2-yl]morpholine-4-carboxylate has a molecular weight of 411.54 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[6-[[(2R)-2-methylmorpholine-4-carbonyl]amino]hex-1-en-2-yl]morpholine-4-carboxylate is sourced from PubChem (CID 170019231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).