methyl 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylate

C14H21NO3S — CID 79587382

IUPACmethyl 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC1CCSCc1ccco1
InChIInChI=1S/C14H21NO3S/c1-17-13(16)14(15)7-2-4-11(14)6-9-19-10-12-5-3-8-18-12/h3,5,8,11H,2,4,6-7,9-10,15H2,1H3
InChIKeyOGQXJDGVGWZBBR-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.57
Rot. Bonds6

About methyl 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylate

methyl 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylate (PubChem CID 79587382) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is methyl 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylate
PubChem CID79587382
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Namemethyl 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC1CCSCc1ccco1
InChIInChI=1S/C14H21NO3S/c1-17-13(16)14(15)7-2-4-11(14)6-9-19-10-12-5-3-8-18-12/h3,5,8,11H,2,4,6-7,9-10,15H2,1H3
InChIKeyOGQXJDGVGWZBBR-UHFFFAOYSA-N
XLogP2.57
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylate (CID 79587382) is methyl 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylate is COC(=O)C1(N)CCCC1CCSCc1ccco1.
What is the InChIKey of methyl 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylate?
The InChIKey is OGQXJDGVGWZBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-17-13(16)14(15)7-2-4-11(14)6-9-19-10-12-5-3-8-18-12/h3,5,8,11H,2,4,6-7,9-10,15H2,1H3.
What are the key properties of methyl 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylate?
methyl 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylate has a molecular weight of 283.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-2-[2-(furan-2-ylmethylsulfanyl)ethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 79587382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).