2-[(3S,4S)-1-cyano-3,4-dipropylcyclopentyl]acetic acid

C14H23NO2 — CID 25157411

IUPAC2-[(3S,4S)-1-cyano-3,4-dipropylcyclopentyl]acetic acid
SMILESCCC[C@H]1CC(C#N)(CC(=O)O)C[C@@H]1CCC
InChIInChI=1S/C14H23NO2/c1-3-5-11-7-14(10-15,9-13(16)17)8-12(11)6-4-2/h11-12H,3-9H2,1-2H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyRLEDCUWJWKXNEG-RYUDHWBXSA-N
MW237.34 g/mol
LogP3.60
Rot. Bonds6

About 2-[(3S,4S)-1-cyano-3,4-dipropylcyclopentyl]acetic acid

2-[(3S,4S)-1-cyano-3,4-dipropylcyclopentyl]acetic acid (PubChem CID 25157411) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-[(3S,4S)-1-cyano-3,4-dipropylcyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-1-cyano-3,4-dipropylcyclopentyl]acetic acid
PubChem CID25157411
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-[(3S,4S)-1-cyano-3,4-dipropylcyclopentyl]acetic acid
SMILESCCC[C@H]1CC(C#N)(CC(=O)O)C[C@@H]1CCC
InChIInChI=1S/C14H23NO2/c1-3-5-11-7-14(10-15,9-13(16)17)8-12(11)6-4-2/h11-12H,3-9H2,1-2H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyRLEDCUWJWKXNEG-RYUDHWBXSA-N
XLogP3.60
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-cyano-3,4-dipropylcyclopentyl]acetic acid?
The IUPAC name of 2-[(3S,4S)-1-cyano-3,4-dipropylcyclopentyl]acetic acid (CID 25157411) is 2-[(3S,4S)-1-cyano-3,4-dipropylcyclopentyl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-1-cyano-3,4-dipropylcyclopentyl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-1-cyano-3,4-dipropylcyclopentyl]acetic acid is CCC[C@H]1CC(C#N)(CC(=O)O)C[C@@H]1CCC.
What is the InChIKey of 2-[(3S,4S)-1-cyano-3,4-dipropylcyclopentyl]acetic acid?
The InChIKey is RLEDCUWJWKXNEG-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H23NO2/c1-3-5-11-7-14(10-15,9-13(16)17)8-12(11)6-4-2/h11-12H,3-9H2,1-2H3,(H,16,17)/t11-,12-/m0/s1.
What are the key properties of 2-[(3S,4S)-1-cyano-3,4-dipropylcyclopentyl]acetic acid?
2-[(3S,4S)-1-cyano-3,4-dipropylcyclopentyl]acetic acid has a molecular weight of 237.34 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-cyano-3,4-dipropylcyclopentyl]acetic acid is sourced from PubChem (CID 25157411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).