[[2-(2-but-3-enoxyphenyl)acetyl]amino]-tert-butylcarbamic acid

C17H24N2O4 — CID 118326383

IUPAC[[2-(2-but-3-enoxyphenyl)acetyl]amino]-tert-butylcarbamic acid
SMILESC=CCCOc1ccccc1CC(=O)NN(C(=O)O)C(C)(C)C
InChIInChI=1S/C17H24N2O4/c1-5-6-11-23-14-10-8-7-9-13(14)12-15(20)18-19(16(21)22)17(2,3)4/h5,7-10H,1,6,11-12H2,2-4H3,(H,18,20)(H,21,22)
InChIKeyYAXFLKBSXUUQEX-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.99
Rot. Bonds6

About [[2-(2-but-3-enoxyphenyl)acetyl]amino]-tert-butylcarbamic acid

[[2-(2-but-3-enoxyphenyl)acetyl]amino]-tert-butylcarbamic acid (PubChem CID 118326383) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is [[2-(2-but-3-enoxyphenyl)acetyl]amino]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[[2-(2-but-3-enoxyphenyl)acetyl]amino]-tert-butylcarbamic acid
PubChem CID118326383
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name[[2-(2-but-3-enoxyphenyl)acetyl]amino]-tert-butylcarbamic acid
SMILESC=CCCOc1ccccc1CC(=O)NN(C(=O)O)C(C)(C)C
InChIInChI=1S/C17H24N2O4/c1-5-6-11-23-14-10-8-7-9-13(14)12-15(20)18-19(16(21)22)17(2,3)4/h5,7-10H,1,6,11-12H2,2-4H3,(H,18,20)(H,21,22)
InChIKeyYAXFLKBSXUUQEX-UHFFFAOYSA-N
XLogP2.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-but-3-enoxyphenyl)acetohydrazide
CID 118308824
1-[2-(2-but-3-enoxyethoxy)phenyl]-N-methylmethanamine
CID 62443049
1-ethyl-2-hept-6-enoxybenzene
CID 107010566
2-(2-but-3-enoxyphenyl)acetonitrile
CID 118308847
1-but-3-enoxy-2-methoxybenzene
CID 56629510
tert-butyl N-[(2-pent-4-enoxyphenyl)methyliminomethyl]carbamate
CID 166670600
2-(2-aminophenyl)-N-(2-but-3-enoxyethyl)acetamide
CID 103950989
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 7937412
2-but-3-enoxy-6-fluorobenzoic acid
CID 79511653
N-[[2-(2-but-3-enoxyethoxy)phenyl]methyl]cyclopropanamine
CID 62443050
methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate
CID 79622880
methyl 4-(2-prop-2-enylphenoxy)butanoate
CID 43608103

Frequently Asked Questions

What is the IUPAC name of [[2-(2-but-3-enoxyphenyl)acetyl]amino]-tert-butylcarbamic acid?
The IUPAC name of [[2-(2-but-3-enoxyphenyl)acetyl]amino]-tert-butylcarbamic acid (CID 118326383) is [[2-(2-but-3-enoxyphenyl)acetyl]amino]-tert-butylcarbamic acid.
What is the SMILES notation for [[2-(2-but-3-enoxyphenyl)acetyl]amino]-tert-butylcarbamic acid?
The canonical SMILES for [[2-(2-but-3-enoxyphenyl)acetyl]amino]-tert-butylcarbamic acid is C=CCCOc1ccccc1CC(=O)NN(C(=O)O)C(C)(C)C.
What is the InChIKey of [[2-(2-but-3-enoxyphenyl)acetyl]amino]-tert-butylcarbamic acid?
The InChIKey is YAXFLKBSXUUQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-5-6-11-23-14-10-8-7-9-13(14)12-15(20)18-19(16(21)22)17(2,3)4/h5,7-10H,1,6,11-12H2,2-4H3,(H,18,20)(H,21,22).
What are the key properties of [[2-(2-but-3-enoxyphenyl)acetyl]amino]-tert-butylcarbamic acid?
[[2-(2-but-3-enoxyphenyl)acetyl]amino]-tert-butylcarbamic acid has a molecular weight of 320.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2-but-3-enoxyphenyl)acetyl]amino]-tert-butylcarbamic acid is sourced from PubChem (CID 118326383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).