ethyl 2-cyano-3-(1,3-dihydroxycyclopentyl)propanoate

C11H17NO4 — CID 141443677

IUPACethyl 2-cyano-3-(1,3-dihydroxycyclopentyl)propanoate
SMILESCCOC(=O)C(C#N)CC1(O)CCC(O)C1
InChIInChI=1S/C11H17NO4/c1-2-16-10(14)8(7-12)5-11(15)4-3-9(13)6-11/h8-9,13,15H,2-6H2,1H3
InChIKeyLRWDKVPOOWBZJQ-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.36
Rot. Bonds4

About ethyl 2-cyano-3-(1,3-dihydroxycyclopentyl)propanoate

ethyl 2-cyano-3-(1,3-dihydroxycyclopentyl)propanoate (PubChem CID 141443677) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 2-cyano-3-(1,3-dihydroxycyclopentyl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(1,3-dihydroxycyclopentyl)propanoate
PubChem CID141443677
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl 2-cyano-3-(1,3-dihydroxycyclopentyl)propanoate
SMILESCCOC(=O)C(C#N)CC1(O)CCC(O)C1
InChIInChI=1S/C11H17NO4/c1-2-16-10(14)8(7-12)5-11(15)4-3-9(13)6-11/h8-9,13,15H,2-6H2,1H3
InChIKeyLRWDKVPOOWBZJQ-UHFFFAOYSA-N
XLogP0.36
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(1,3-dihydroxycyclopentyl)propanoate?
The IUPAC name of ethyl 2-cyano-3-(1,3-dihydroxycyclopentyl)propanoate (CID 141443677) is ethyl 2-cyano-3-(1,3-dihydroxycyclopentyl)propanoate.
What is the SMILES notation for ethyl 2-cyano-3-(1,3-dihydroxycyclopentyl)propanoate?
The canonical SMILES for ethyl 2-cyano-3-(1,3-dihydroxycyclopentyl)propanoate is CCOC(=O)C(C#N)CC1(O)CCC(O)C1.
What is the InChIKey of ethyl 2-cyano-3-(1,3-dihydroxycyclopentyl)propanoate?
The InChIKey is LRWDKVPOOWBZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-2-16-10(14)8(7-12)5-11(15)4-3-9(13)6-11/h8-9,13,15H,2-6H2,1H3.
What are the key properties of ethyl 2-cyano-3-(1,3-dihydroxycyclopentyl)propanoate?
ethyl 2-cyano-3-(1,3-dihydroxycyclopentyl)propanoate has a molecular weight of 227.26 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(1,3-dihydroxycyclopentyl)propanoate is sourced from PubChem (CID 141443677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).