tert-butyl 3-[2-(cyclopent-3-en-1-ylamino)propyl]morpholine-4-carboxylate

C17H30N2O3 — CID 104863871

IUPACtert-butyl 3-[2-(cyclopent-3-en-1-ylamino)propyl]morpholine-4-carboxylate
SMILESCC(CC1COCCN1C(=O)OC(C)(C)C)NC1CC=CC1
InChIInChI=1S/C17H30N2O3/c1-13(18-14-7-5-6-8-14)11-15-12-21-10-9-19(15)16(20)22-17(2,3)4/h5-6,13-15,18H,7-12H2,1-4H3
InChIKeyCCGABUKCKJAGRI-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.71
Rot. Bonds4

About tert-butyl 3-[2-(cyclopent-3-en-1-ylamino)propyl]morpholine-4-carboxylate

tert-butyl 3-[2-(cyclopent-3-en-1-ylamino)propyl]morpholine-4-carboxylate (PubChem CID 104863871) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl 3-[2-(cyclopent-3-en-1-ylamino)propyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(cyclopent-3-en-1-ylamino)propyl]morpholine-4-carboxylate
PubChem CID104863871
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Nametert-butyl 3-[2-(cyclopent-3-en-1-ylamino)propyl]morpholine-4-carboxylate
SMILESCC(CC1COCCN1C(=O)OC(C)(C)C)NC1CC=CC1
InChIInChI=1S/C17H30N2O3/c1-13(18-14-7-5-6-8-14)11-15-12-21-10-9-19(15)16(20)22-17(2,3)4/h5-6,13-15,18H,7-12H2,1-4H3
InChIKeyCCGABUKCKJAGRI-UHFFFAOYSA-N
XLogP2.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-(cyclopent-3-en-1-ylamino)propyl]morpholine-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(cyclopent-3-en-1-ylamino)propyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[2-(cyclopent-3-en-1-ylamino)propyl]morpholine-4-carboxylate (CID 104863871) is tert-butyl 3-[2-(cyclopent-3-en-1-ylamino)propyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(cyclopent-3-en-1-ylamino)propyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(cyclopent-3-en-1-ylamino)propyl]morpholine-4-carboxylate is CC(CC1COCCN1C(=O)OC(C)(C)C)NC1CC=CC1.
What is the InChIKey of tert-butyl 3-[2-(cyclopent-3-en-1-ylamino)propyl]morpholine-4-carboxylate?
The InChIKey is CCGABUKCKJAGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-13(18-14-7-5-6-8-14)11-15-12-21-10-9-19(15)16(20)22-17(2,3)4/h5-6,13-15,18H,7-12H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(cyclopent-3-en-1-ylamino)propyl]morpholine-4-carboxylate?
tert-butyl 3-[2-(cyclopent-3-en-1-ylamino)propyl]morpholine-4-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(cyclopent-3-en-1-ylamino)propyl]morpholine-4-carboxylate is sourced from PubChem (CID 104863871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).