tert-butyl N-[4-(azidomethyl)cyclopent-2-en-1-yl]carbamate

C11H18N4O2 — CID 18753701

IUPACtert-butyl N-[4-(azidomethyl)cyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=CC(CN=[N+]=[N-])C1
InChIInChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)14-9-5-4-8(6-9)7-13-15-12/h4-5,8-9H,6-7H2,1-3H3,(H,14,16)
InChIKeyBCCSWPKESMHLLU-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl N-[4-(azidomethyl)cyclopent-2-en-1-yl]carbamate

tert-butyl N-[4-(azidomethyl)cyclopent-2-en-1-yl]carbamate (PubChem CID 18753701) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl N-[4-(azidomethyl)cyclopent-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(azidomethyl)cyclopent-2-en-1-yl]carbamate
PubChem CID18753701
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Nametert-butyl N-[4-(azidomethyl)cyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=CC(CN=[N+]=[N-])C1
InChIInChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)14-9-5-4-8(6-9)7-13-15-12/h4-5,8-9H,6-7H2,1-3H3,(H,14,16)
InChIKeyBCCSWPKESMHLLU-UHFFFAOYSA-N
XLogP2.77
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(azidomethyl)cyclopent-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(azidomethyl)cyclopent-2-en-1-yl]carbamate (CID 18753701) is tert-butyl N-[4-(azidomethyl)cyclopent-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(azidomethyl)cyclopent-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(azidomethyl)cyclopent-2-en-1-yl]carbamate is CC(C)(C)OC(=O)NC1C=CC(CN=[N+]=[N-])C1.
What is the InChIKey of tert-butyl N-[4-(azidomethyl)cyclopent-2-en-1-yl]carbamate?
The InChIKey is BCCSWPKESMHLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)14-9-5-4-8(6-9)7-13-15-12/h4-5,8-9H,6-7H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[4-(azidomethyl)cyclopent-2-en-1-yl]carbamate?
tert-butyl N-[4-(azidomethyl)cyclopent-2-en-1-yl]carbamate has a molecular weight of 238.29 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(azidomethyl)cyclopent-2-en-1-yl]carbamate is sourced from PubChem (CID 18753701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).