butyl 4-amino-3-(cyclobutylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate

C18H30N2O3 — CID 176682853

IUPACbutyl 4-amino-3-(cyclobutylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCCCCOC(=O)C12CCC(N)(CC1)C(C(=O)NC1CCC1)C2
InChIInChI=1S/C18H30N2O3/c1-2-3-11-23-16(22)17-7-9-18(19,10-8-17)14(12-17)15(21)20-13-5-4-6-13/h13-14H,2-12,19H2,1H3,(H,20,21)
InChIKeyNSDIPKJDBOUTKC-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.28
Rot. Bonds6

About butyl 4-amino-3-(cyclobutylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate

butyl 4-amino-3-(cyclobutylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 176682853) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is butyl 4-amino-3-(cyclobutylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-amino-3-(cyclobutylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID176682853
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Namebutyl 4-amino-3-(cyclobutylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCCCCOC(=O)C12CCC(N)(CC1)C(C(=O)NC1CCC1)C2
InChIInChI=1S/C18H30N2O3/c1-2-3-11-23-16(22)17-7-9-18(19,10-8-17)14(12-17)15(21)20-13-5-4-6-13/h13-14H,2-12,19H2,1H3,(H,20,21)
InChIKeyNSDIPKJDBOUTKC-UHFFFAOYSA-N
XLogP2.28
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(cyclohexylcarbamoyl)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate
CID 86809294
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octadecyl N-cyclohexylcarbamate
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octyl N-cyclohexylcarbamate
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dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
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octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
hexyl 2-(cyclopentylamino)-2-oxoacetate
CID 6421015
N-cyclopentyl-2,2-dimethylcyclopropane-1-carboxamide
CID 103837196
tridecyl adamantane-1-carboxylate
CID 585445
butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate
CID 15496932
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CID 139894352

Frequently Asked Questions

What is the IUPAC name of butyl 4-amino-3-(cyclobutylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of butyl 4-amino-3-(cyclobutylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate (CID 176682853) is butyl 4-amino-3-(cyclobutylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for butyl 4-amino-3-(cyclobutylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for butyl 4-amino-3-(cyclobutylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate is CCCCOC(=O)C12CCC(N)(CC1)C(C(=O)NC1CCC1)C2.
What is the InChIKey of butyl 4-amino-3-(cyclobutylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is NSDIPKJDBOUTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-2-3-11-23-16(22)17-7-9-18(19,10-8-17)14(12-17)15(21)20-13-5-4-6-13/h13-14H,2-12,19H2,1H3,(H,20,21).
What are the key properties of butyl 4-amino-3-(cyclobutylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate?
butyl 4-amino-3-(cyclobutylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-amino-3-(cyclobutylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 176682853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).