1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one

C14H27NO3 — CID 58468395

IUPAC1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1C[C@H](CO)C[C@H]1COC
InChIInChI=1S/C14H27NO3/c1-3-4-5-6-7-14(17)15-9-12(10-16)8-13(15)11-18-2/h12-13,16H,3-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyMMAJNHMEESVBAD-OLZOCXBDSA-N
MW257.37 g/mol
LogP1.81
Rot. Bonds8

About 1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one

1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one (PubChem CID 58468395) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one
PubChem CID58468395
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1C[C@H](CO)C[C@H]1COC
InChIInChI=1S/C14H27NO3/c1-3-4-5-6-7-14(17)15-9-12(10-16)8-13(15)11-18-2/h12-13,16H,3-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyMMAJNHMEESVBAD-OLZOCXBDSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
[(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite
CID 156850282
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 166590663
N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentadecanamide
CID 66701890
4-methoxy-1-nonanoylpyrrolidine-2-carboxylic acid
CID 43359772
1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 126580608
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 155003231
1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one
CID 59730691
methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632311
1-(2,5-diethylpiperazin-1-yl)octan-1-one
CID 64978357
methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate
CID 176754655

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one?
The IUPAC name of 1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one (CID 58468395) is 1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one is CCCCCCC(=O)N1C[C@H](CO)C[C@H]1COC.
What is the InChIKey of 1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one?
The InChIKey is MMAJNHMEESVBAD-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H27NO3/c1-3-4-5-6-7-14(17)15-9-12(10-16)8-13(15)11-18-2/h12-13,16H,3-11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one?
1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one has a molecular weight of 257.37 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one is sourced from PubChem (CID 58468395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).