tert-butyl N-[(E)-4-(1-morpholin-3-ylpropan-2-ylamino)but-2-enyl]carbamate

C16H31N3O3 — CID 107252744

IUPACtert-butyl N-[(E)-4-(1-morpholin-3-ylpropan-2-ylamino)but-2-enyl]carbamate
SMILESCC(CC1COCCN1)NC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O3/c1-13(11-14-12-21-10-9-18-14)17-7-5-6-8-19-15(20)22-16(2,3)4/h5-6,13-14,17-18H,7-12H2,1-4H3,(H,19,20)/b6-5+
InChIKeyLINHFCGJJVKDSE-AATRIKPKSA-N
MW313.44 g/mol
LogP1.42
Rot. Bonds7

About tert-butyl N-[(E)-4-(1-morpholin-3-ylpropan-2-ylamino)but-2-enyl]carbamate

tert-butyl N-[(E)-4-(1-morpholin-3-ylpropan-2-ylamino)but-2-enyl]carbamate (PubChem CID 107252744) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(1-morpholin-3-ylpropan-2-ylamino)but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-(1-morpholin-3-ylpropan-2-ylamino)but-2-enyl]carbamate
PubChem CID107252744
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Nametert-butyl N-[(E)-4-(1-morpholin-3-ylpropan-2-ylamino)but-2-enyl]carbamate
SMILESCC(CC1COCCN1)NC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O3/c1-13(11-14-12-21-10-9-18-14)17-7-5-6-8-19-15(20)22-16(2,3)4/h5-6,13-14,17-18H,7-12H2,1-4H3,(H,19,20)/b6-5+
InChIKeyLINHFCGJJVKDSE-AATRIKPKSA-N
XLogP1.42
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E)-4-(1-morpholin-3-ylpropan-2-ylamino)but-2-enyl]carbamate 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 N-[(E)-4-(1-morpholin-3-ylpropan-2-ylamino)but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-(1-morpholin-3-ylpropan-2-ylamino)but-2-enyl]carbamate (CID 107252744) is tert-butyl N-[(E)-4-(1-morpholin-3-ylpropan-2-ylamino)but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-(1-morpholin-3-ylpropan-2-ylamino)but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-(1-morpholin-3-ylpropan-2-ylamino)but-2-enyl]carbamate is CC(CC1COCCN1)NC/C=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-(1-morpholin-3-ylpropan-2-ylamino)but-2-enyl]carbamate?
The InChIKey is LINHFCGJJVKDSE-AATRIKPKSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-13(11-14-12-21-10-9-18-14)17-7-5-6-8-19-15(20)22-16(2,3)4/h5-6,13-14,17-18H,7-12H2,1-4H3,(H,19,20)/b6-5+.
What are the key properties of tert-butyl N-[(E)-4-(1-morpholin-3-ylpropan-2-ylamino)but-2-enyl]carbamate?
tert-butyl N-[(E)-4-(1-morpholin-3-ylpropan-2-ylamino)but-2-enyl]carbamate has a molecular weight of 313.44 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-(1-morpholin-3-ylpropan-2-ylamino)but-2-enyl]carbamate is sourced from PubChem (CID 107252744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).