ethyl 1-amino-2-(2-butylsulfanylethyl)cyclopentane-1-carboxylate

C14H27NO2S — CID 79586523

IUPACethyl 1-amino-2-(2-butylsulfanylethyl)cyclopentane-1-carboxylate
SMILESCCCCSCCC1CCCC1(N)C(=O)OCC
InChIInChI=1S/C14H27NO2S/c1-3-5-10-18-11-8-12-7-6-9-14(12,15)13(16)17-4-2/h12H,3-11,15H2,1-2H3
InChIKeyMDDYZRLRDCEWEP-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.97
Rot. Bonds8

About ethyl 1-amino-2-(2-butylsulfanylethyl)cyclopentane-1-carboxylate

ethyl 1-amino-2-(2-butylsulfanylethyl)cyclopentane-1-carboxylate (PubChem CID 79586523) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is ethyl 1-amino-2-(2-butylsulfanylethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-2-(2-butylsulfanylethyl)cyclopentane-1-carboxylate
PubChem CID79586523
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Nameethyl 1-amino-2-(2-butylsulfanylethyl)cyclopentane-1-carboxylate
SMILESCCCCSCCC1CCCC1(N)C(=O)OCC
InChIInChI=1S/C14H27NO2S/c1-3-5-10-18-11-8-12-7-6-9-14(12,15)13(16)17-4-2/h12H,3-11,15H2,1-2H3
InChIKeyMDDYZRLRDCEWEP-UHFFFAOYSA-N
XLogP2.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-2-(2-butylsulfanylethyl)cyclopentane-1-carboxamide
CID 79587862
ethyl 1-amino-2-[2-(2-methylbutylsulfanyl)ethyl]cyclopentane-1-carboxylate
CID 107755933
ethyl 1-amino-2-[2-(2-ethoxyethoxy)ethyl]cyclopentane-1-carboxylate
CID 79581836
ethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate
CID 67920795
ethyl 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-1-aminocyclopentane-1-carboxylate
CID 115561544
ethyl 1-amino-2-[2-[2,2-dimethylpropyl(methyl)amino]ethyl]cyclopentane-1-carboxylate
CID 79564538
ethyl 1-amino-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate
CID 79571488
ethyl 1-amino-2-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]cyclopentane-1-carboxylate
CID 79557657
ethyl 1-amino-2-[2-(2-ethylpiperidin-1-yl)ethyl]cyclopentane-1-carboxylate
CID 79577754
ethyl 1-amino-2-[2-[2-methoxyethyl(propan-2-yl)amino]ethyl]cyclopentane-1-carboxylate
CID 82941282
ethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate
CID 79571411
1-amino-2-(2-butoxyethyl)cyclopentane-1-carboxamide
CID 79588205

Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-2-(2-butylsulfanylethyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-amino-2-(2-butylsulfanylethyl)cyclopentane-1-carboxylate (CID 79586523) is ethyl 1-amino-2-(2-butylsulfanylethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-amino-2-(2-butylsulfanylethyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-amino-2-(2-butylsulfanylethyl)cyclopentane-1-carboxylate is CCCCSCCC1CCCC1(N)C(=O)OCC.
What is the InChIKey of ethyl 1-amino-2-(2-butylsulfanylethyl)cyclopentane-1-carboxylate?
The InChIKey is MDDYZRLRDCEWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-3-5-10-18-11-8-12-7-6-9-14(12,15)13(16)17-4-2/h12H,3-11,15H2,1-2H3.
What are the key properties of ethyl 1-amino-2-(2-butylsulfanylethyl)cyclopentane-1-carboxylate?
ethyl 1-amino-2-(2-butylsulfanylethyl)cyclopentane-1-carboxylate has a molecular weight of 273.44 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-2-(2-butylsulfanylethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 79586523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).