ethyl 2-(cyclopropylamino)-4-(oxan-4-ylsulfanyl)butanoate

C14H25NO3S — CID 55144947

IUPACethyl 2-(cyclopropylamino)-4-(oxan-4-ylsulfanyl)butanoate
SMILESCCOC(=O)C(CCSC1CCOCC1)NC1CC1
InChIInChI=1S/C14H25NO3S/c1-2-18-14(16)13(15-11-3-4-11)7-10-19-12-5-8-17-9-6-12/h11-13,15H,2-10H2,1H3
InChIKeyMVUJDROJNMFLCH-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.97
Rot. Bonds8

About ethyl 2-(cyclopropylamino)-4-(oxan-4-ylsulfanyl)butanoate

ethyl 2-(cyclopropylamino)-4-(oxan-4-ylsulfanyl)butanoate (PubChem CID 55144947) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-4-(oxan-4-ylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-4-(oxan-4-ylsulfanyl)butanoate
PubChem CID55144947
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Nameethyl 2-(cyclopropylamino)-4-(oxan-4-ylsulfanyl)butanoate
SMILESCCOC(=O)C(CCSC1CCOCC1)NC1CC1
InChIInChI=1S/C14H25NO3S/c1-2-18-14(16)13(15-11-3-4-11)7-10-19-12-5-8-17-9-6-12/h11-13,15H,2-10H2,1H3
InChIKeyMVUJDROJNMFLCH-UHFFFAOYSA-N
XLogP1.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-4-(oxan-4-ylsulfanyl)butanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-4-(oxan-4-ylsulfanyl)butanoate (CID 55144947) is ethyl 2-(cyclopropylamino)-4-(oxan-4-ylsulfanyl)butanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-4-(oxan-4-ylsulfanyl)butanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-4-(oxan-4-ylsulfanyl)butanoate is CCOC(=O)C(CCSC1CCOCC1)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-4-(oxan-4-ylsulfanyl)butanoate?
The InChIKey is MVUJDROJNMFLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-2-18-14(16)13(15-11-3-4-11)7-10-19-12-5-8-17-9-6-12/h11-13,15H,2-10H2,1H3.
What are the key properties of ethyl 2-(cyclopropylamino)-4-(oxan-4-ylsulfanyl)butanoate?
ethyl 2-(cyclopropylamino)-4-(oxan-4-ylsulfanyl)butanoate has a molecular weight of 287.43 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-4-(oxan-4-ylsulfanyl)butanoate is sourced from PubChem (CID 55144947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).