tert-butyl N-[(1S,5R)-5-formylcyclopent-2-en-1-yl]carbamate

C11H17NO3 — CID 87517525

IUPACtert-butyl N-[(1S,5R)-5-formylcyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C=CC[C@H]1C=O
InChIInChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-9-6-4-5-8(9)7-13/h4,6-9H,5H2,1-3H3,(H,12,14)/t8-,9-/m0/s1
InChIKeyDFWCPSQTLJYIBQ-IUCAKERBSA-N
MW211.26 g/mol
LogP1.65
Rot. Bonds2

About tert-butyl N-[(1S,5R)-5-formylcyclopent-2-en-1-yl]carbamate

tert-butyl N-[(1S,5R)-5-formylcyclopent-2-en-1-yl]carbamate (PubChem CID 87517525) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-5-formylcyclopent-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5R)-5-formylcyclopent-2-en-1-yl]carbamate
PubChem CID87517525
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl N-[(1S,5R)-5-formylcyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C=CC[C@H]1C=O
InChIInChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-9-6-4-5-8(9)7-13/h4,6-9H,5H2,1-3H3,(H,12,14)/t8-,9-/m0/s1
InChIKeyDFWCPSQTLJYIBQ-IUCAKERBSA-N
XLogP1.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R)-5-formylcyclopent-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5R)-5-formylcyclopent-2-en-1-yl]carbamate (CID 87517525) is tert-butyl N-[(1S,5R)-5-formylcyclopent-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5R)-5-formylcyclopent-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5R)-5-formylcyclopent-2-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C=CC[C@H]1C=O.
What is the InChIKey of tert-butyl N-[(1S,5R)-5-formylcyclopent-2-en-1-yl]carbamate?
The InChIKey is DFWCPSQTLJYIBQ-IUCAKERBSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-9-6-4-5-8(9)7-13/h4,6-9H,5H2,1-3H3,(H,12,14)/t8-,9-/m0/s1.
What are the key properties of tert-butyl N-[(1S,5R)-5-formylcyclopent-2-en-1-yl]carbamate?
tert-butyl N-[(1S,5R)-5-formylcyclopent-2-en-1-yl]carbamate has a molecular weight of 211.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5R)-5-formylcyclopent-2-en-1-yl]carbamate is sourced from PubChem (CID 87517525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).