tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate

C16H24N2O5 — CID 107731069

IUPACtert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCc1ccc(O)c(O)c1O
InChIInChI=1S/C16H24N2O5/c1-16(2,3)23-15(22)18-9-5-4-8-17-10-11-6-7-12(19)14(21)13(11)20/h4-7,17,19-21H,8-10H2,1-3H3,(H,18,22)/b5-4+
InChIKeyBZPCOXFCPWWEHV-SNAWJCMRSA-N
MW324.38 g/mol
LogP1.97
Rot. Bonds6

About tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate (PubChem CID 107731069) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate
PubChem CID107731069
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Nametert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCc1ccc(O)c(O)c1O
InChIInChI=1S/C16H24N2O5/c1-16(2,3)23-15(22)18-9-5-4-8-17-10-11-6-7-12(19)14(21)13(11)20/h4-7,17,19-21H,8-10H2,1-3H3,(H,18,22)/b5-4+
InChIKeyBZPCOXFCPWWEHV-SNAWJCMRSA-N
XLogP1.97
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(E)-4-[(2-hydroxy-5-methoxyphenyl)methylamino]but-2-enyl]carbamate
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tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate
CID 107299182
tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate
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tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate
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tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate
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tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate
CID 107253306
tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate
CID 107253094
tert-butyl N-[3-(5-amino-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467247
tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107253311
tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107252707
tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate (CID 107731069) is tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/CNCc1ccc(O)c(O)c1O.
What is the InChIKey of tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate?
The InChIKey is BZPCOXFCPWWEHV-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-16(2,3)23-15(22)18-9-5-4-8-17-10-11-6-7-12(19)14(21)13(11)20/h4-7,17,19-21H,8-10H2,1-3H3,(H,18,22)/b5-4+.
What are the key properties of tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate has a molecular weight of 324.38 g/mol, XLogP of 1.97, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107731069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).