[(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate

C15H25NO3 — CID 57305404

IUPAC[(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1CC(=O)N[C@H]1CC1CCCCC1
InChIInChI=1S/C15H25NO3/c1-2-6-15(18)19-13-10-14(17)16-12(13)9-11-7-4-3-5-8-11/h11-13H,2-10H2,1H3,(H,16,17)/t12-,13-/m0/s1
InChIKeyBCZULNXTDSLKTR-STQMWFEESA-N
MW267.37 g/mol
LogP2.56
Rot. Bonds5

About [(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate

[(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate (PubChem CID 57305404) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is [(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate.

Molecular Properties

Compound Name[(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate
PubChem CID57305404
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name[(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1CC(=O)N[C@H]1CC1CCCCC1
InChIInChI=1S/C15H25NO3/c1-2-6-15(18)19-13-10-14(17)16-12(13)9-11-7-4-3-5-8-11/h11-13H,2-10H2,1H3,(H,16,17)/t12-,13-/m0/s1
InChIKeyBCZULNXTDSLKTR-STQMWFEESA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate?
The IUPAC name of [(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate (CID 57305404) is [(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate.
What is the SMILES notation for [(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate?
The canonical SMILES for [(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate is CCCC(=O)O[C@H]1CC(=O)N[C@H]1CC1CCCCC1.
What is the InChIKey of [(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate?
The InChIKey is BCZULNXTDSLKTR-STQMWFEESA-N. The full InChI is InChI=1S/C15H25NO3/c1-2-6-15(18)19-13-10-14(17)16-12(13)9-11-7-4-3-5-8-11/h11-13H,2-10H2,1H3,(H,16,17)/t12-,13-/m0/s1.
What are the key properties of [(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate?
[(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate has a molecular weight of 267.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl] butanoate is sourced from PubChem (CID 57305404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).