tert-butyl 3-[2-(3-methylbut-2-enylamino)propyl]morpholine-4-carboxylate

C17H32N2O3 — CID 103522756

IUPACtert-butyl 3-[2-(3-methylbut-2-enylamino)propyl]morpholine-4-carboxylate
SMILESCC(C)=CCNC(C)CC1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O3/c1-13(2)7-8-18-14(3)11-15-12-21-10-9-19(15)16(20)22-17(4,5)6/h7,14-15,18H,8-12H2,1-6H3
InChIKeyINTUVAWJMUPZBP-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.96
Rot. Bonds5

About tert-butyl 3-[2-(3-methylbut-2-enylamino)propyl]morpholine-4-carboxylate

tert-butyl 3-[2-(3-methylbut-2-enylamino)propyl]morpholine-4-carboxylate (PubChem CID 103522756) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-methylbut-2-enylamino)propyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-methylbut-2-enylamino)propyl]morpholine-4-carboxylate
PubChem CID103522756
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl 3-[2-(3-methylbut-2-enylamino)propyl]morpholine-4-carboxylate
SMILESCC(C)=CCNC(C)CC1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O3/c1-13(2)7-8-18-14(3)11-15-12-21-10-9-19(15)16(20)22-17(4,5)6/h7,14-15,18H,8-12H2,1-6H3
InChIKeyINTUVAWJMUPZBP-UHFFFAOYSA-N
XLogP2.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-methylbut-2-enylamino)propyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3-methylbut-2-enylamino)propyl]morpholine-4-carboxylate (CID 103522756) is tert-butyl 3-[2-(3-methylbut-2-enylamino)propyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3-methylbut-2-enylamino)propyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3-methylbut-2-enylamino)propyl]morpholine-4-carboxylate is CC(C)=CCNC(C)CC1COCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(3-methylbut-2-enylamino)propyl]morpholine-4-carboxylate?
The InChIKey is INTUVAWJMUPZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-13(2)7-8-18-14(3)11-15-12-21-10-9-19(15)16(20)22-17(4,5)6/h7,14-15,18H,8-12H2,1-6H3.
What are the key properties of tert-butyl 3-[2-(3-methylbut-2-enylamino)propyl]morpholine-4-carboxylate?
tert-butyl 3-[2-(3-methylbut-2-enylamino)propyl]morpholine-4-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-methylbut-2-enylamino)propyl]morpholine-4-carboxylate is sourced from PubChem (CID 103522756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).