tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate

C15H25N3O2 — CID 107253108

IUPACtert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate
SMILESCn1cccc1CNC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O2/c1-15(2,3)20-14(19)17-10-6-5-9-16-12-13-8-7-11-18(13)4/h5-8,11,16H,9-10,12H2,1-4H3,(H,17,19)/b6-5+
InChIKeyWAYBAAWPLCQTQK-AATRIKPKSA-N
MW279.38 g/mol
LogP2.20
Rot. Bonds6

About tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate (PubChem CID 107253108) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate
PubChem CID107253108
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Nametert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate
SMILESCn1cccc1CNC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O2/c1-15(2,3)20-14(19)17-10-6-5-9-16-12-13-8-7-11-18(13)4/h5-8,11,16H,9-10,12H2,1-4H3,(H,17,19)/b6-5+
InChIKeyWAYBAAWPLCQTQK-AATRIKPKSA-N
XLogP2.20
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate
CID 107731069
tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate
CID 107253094
tert-butyl N-[1-[(1-methylpyrrol-2-yl)methylamino]butan-2-yl]carbamate
CID 107250372
methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 103713450
tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate
CID 107252697
tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate
CID 107253306
tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253184
tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107253311
tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244606
tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate
CID 107299182
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrole-1-carboxylate
CID 140967024
tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate
CID 169468821

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate (CID 107253108) is tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate is Cn1cccc1CNC/C=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate?
The InChIKey is WAYBAAWPLCQTQK-AATRIKPKSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-15(2,3)20-14(19)17-10-6-5-9-16-12-13-8-7-11-18(13)4/h5-8,11,16H,9-10,12H2,1-4H3,(H,17,19)/b6-5+.
What are the key properties of tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate has a molecular weight of 279.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107253108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).