tert-butyl N-[(1S,2S)-2-ethoxycyclopent-3-en-1-yl]-N-hydroxycarbamate

C12H21NO4 — CID 42642821

IUPACtert-butyl N-[(1S,2S)-2-ethoxycyclopent-3-en-1-yl]-N-hydroxycarbamate
SMILESCCO[C@H]1C=CC[C@@H]1N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-16-10-8-6-7-9(10)13(15)11(14)17-12(2,3)4/h6,8-10,15H,5,7H2,1-4H3/t9-,10-/m0/s1
InChIKeyCGGDXDYUUMLRTA-UWVGGRQHSA-N
MW243.30 g/mol
LogP2.35
Rot. Bonds3

About tert-butyl N-[(1S,2S)-2-ethoxycyclopent-3-en-1-yl]-N-hydroxycarbamate

tert-butyl N-[(1S,2S)-2-ethoxycyclopent-3-en-1-yl]-N-hydroxycarbamate (PubChem CID 42642821) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-ethoxycyclopent-3-en-1-yl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-ethoxycyclopent-3-en-1-yl]-N-hydroxycarbamate
PubChem CID42642821
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl N-[(1S,2S)-2-ethoxycyclopent-3-en-1-yl]-N-hydroxycarbamate
SMILESCCO[C@H]1C=CC[C@@H]1N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-16-10-8-6-7-9(10)13(15)11(14)17-12(2,3)4/h6,8-10,15H,5,7H2,1-4H3/t9-,10-/m0/s1
InChIKeyCGGDXDYUUMLRTA-UWVGGRQHSA-N
XLogP2.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-ethoxycyclopent-3-en-1-yl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-ethoxycyclopent-3-en-1-yl]-N-hydroxycarbamate (CID 42642821) is tert-butyl N-[(1S,2S)-2-ethoxycyclopent-3-en-1-yl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-ethoxycyclopent-3-en-1-yl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-ethoxycyclopent-3-en-1-yl]-N-hydroxycarbamate is CCO[C@H]1C=CC[C@@H]1N(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-ethoxycyclopent-3-en-1-yl]-N-hydroxycarbamate?
The InChIKey is CGGDXDYUUMLRTA-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-16-10-8-6-7-9(10)13(15)11(14)17-12(2,3)4/h6,8-10,15H,5,7H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-ethoxycyclopent-3-en-1-yl]-N-hydroxycarbamate?
tert-butyl N-[(1S,2S)-2-ethoxycyclopent-3-en-1-yl]-N-hydroxycarbamate has a molecular weight of 243.30 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-ethoxycyclopent-3-en-1-yl]-N-hydroxycarbamate is sourced from PubChem (CID 42642821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).