trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one

C17H31NO3 — CID 10424726

IUPACtrans-(2S,3S)-3-butyl-2-[[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one
SMILESCCCC[C@H]1CCC(=O)[C@@H]1CN1CCC[C@H]1COCOC
InChIInChI=1S/C17H31NO3/c1-3-4-6-14-8-9-17(19)16(14)11-18-10-5-7-15(18)12-21-13-20-2/h14-16H,3-13H2,1-2H3/t14-,15-,16+/m0/s1
InChIKeyJWRZPWCVWGFWQU-HRCADAONSA-N
MW297.44 g/mol
LogP2.86
Rot. Bonds9

About trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one

trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one (PubChem CID 10424726) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-3-butyl-2-[[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one
PubChem CID10424726
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nametrans-(2S,3S)-3-butyl-2-[[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one
SMILESCCCC[C@H]1CCC(=O)[C@@H]1CN1CCC[C@H]1COCOC
InChIInChI=1S/C17H31NO3/c1-3-4-6-14-8-9-17(19)16(14)11-18-10-5-7-15(18)12-21-13-20-2/h14-16H,3-13H2,1-2H3/t14-,15-,16+/m0/s1
InChIKeyJWRZPWCVWGFWQU-HRCADAONSA-N
XLogP2.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one?
The IUPAC name of trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one (CID 10424726) is trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one.
What is the SMILES notation for trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one?
The canonical SMILES for trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one is CCCC[C@H]1CCC(=O)[C@@H]1CN1CCC[C@H]1COCOC.
What is the InChIKey of trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one?
The InChIKey is JWRZPWCVWGFWQU-HRCADAONSA-N. The full InChI is InChI=1S/C17H31NO3/c1-3-4-6-14-8-9-17(19)16(14)11-18-10-5-7-15(18)12-21-13-20-2/h14-16H,3-13H2,1-2H3/t14-,15-,16+/m0/s1.
What are the key properties of trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one?
trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one has a molecular weight of 297.44 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-3-butyl-2-[[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]methyl]cyclopentan-1-one is sourced from PubChem (CID 10424726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).