tert-butyl N-[2-(cyclopent-3-ene-1-carbonylamino)ethyl]carbamate

C13H22N2O3 — CID 59153795

IUPACtert-butyl N-[2-(cyclopent-3-ene-1-carbonylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)C1CC=CC1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-9-8-14-11(16)10-6-4-5-7-10/h4-5,10H,6-9H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyMQXVKGSBRXKKCD-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.59
Rot. Bonds4

About tert-butyl N-[2-(cyclopent-3-ene-1-carbonylamino)ethyl]carbamate

tert-butyl N-[2-(cyclopent-3-ene-1-carbonylamino)ethyl]carbamate (PubChem CID 59153795) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl N-[2-(cyclopent-3-ene-1-carbonylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(cyclopent-3-ene-1-carbonylamino)ethyl]carbamate
PubChem CID59153795
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl N-[2-(cyclopent-3-ene-1-carbonylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)C1CC=CC1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-9-8-14-11(16)10-6-4-5-7-10/h4-5,10H,6-9H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyMQXVKGSBRXKKCD-UHFFFAOYSA-N
XLogP1.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.59
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(cyclopent-3-ene-1-carbonylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(cyclopent-3-ene-1-carbonylamino)ethyl]carbamate (CID 59153795) is tert-butyl N-[2-(cyclopent-3-ene-1-carbonylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(cyclopent-3-ene-1-carbonylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(cyclopent-3-ene-1-carbonylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)C1CC=CC1.
What is the InChIKey of tert-butyl N-[2-(cyclopent-3-ene-1-carbonylamino)ethyl]carbamate?
The InChIKey is MQXVKGSBRXKKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-9-8-14-11(16)10-6-4-5-7-10/h4-5,10H,6-9H2,1-3H3,(H,14,16)(H,15,17).
What are the key properties of tert-butyl N-[2-(cyclopent-3-ene-1-carbonylamino)ethyl]carbamate?
tert-butyl N-[2-(cyclopent-3-ene-1-carbonylamino)ethyl]carbamate has a molecular weight of 254.33 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(cyclopent-3-ene-1-carbonylamino)ethyl]carbamate is sourced from PubChem (CID 59153795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).