tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate

C13H22N2O2 — CID 25324803

IUPACtert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CC2=C(CC(N)C2)C1
InChIInChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-11-6-8-4-10(14)5-9(8)7-11/h10-11H,4-7,14H2,1-3H3,(H,15,16)
InChIKeyXRPLSBVORDQYDQ-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.09
Rot. Bonds1

About tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate

tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate (PubChem CID 25324803) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate
PubChem CID25324803
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CC2=C(CC(N)C2)C1
InChIInChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-11-6-8-4-10(14)5-9(8)7-11/h10-11H,4-7,14H2,1-3H3,(H,15,16)
InChIKeyXRPLSBVORDQYDQ-UHFFFAOYSA-N
XLogP2.09
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 140801985
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tert-butyl N-[(1R,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]carbamate
CID 98052973
tert-butyl N-[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]carbamate
CID 25324125
tert-butyl N-(3,5-dioxocyclohexyl)carbamate
CID 84691194
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-(6-aminospiro[3.3]heptan-2-yl)carbamate;hydrochloride
CID 146082168
tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
CID 148734897
tert-butyl N-(4-aminocyclooctyl)carbamate
CID 147656644
tert-butyl N-piperidin-1-ium-4-ylcarbamate
CID 6927761
tert-butyl N-[(3R)-5-oxopyrrolidin-3-yl]carbamate
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tert-butyl N-[3-(aminomethyl)cyclobutyl]carbamate;hydrochloride
CID 126812095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate (CID 25324803) is tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate is CC(C)(C)OC(=O)NC1CC2=C(CC(N)C2)C1.
What is the InChIKey of tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate?
The InChIKey is XRPLSBVORDQYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-11-6-8-4-10(14)5-9(8)7-11/h10-11H,4-7,14H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate?
tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate has a molecular weight of 238.33 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate is sourced from PubChem (CID 25324803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).