[(2S,3R,4S)-3,4-dibutoxy-3,4-dihydro-2H-pyrrol-2-yl]methanol

C13H25NO3 — CID 71148483

IUPAC[(2S,3R,4S)-3,4-dibutoxy-3,4-dihydro-2H-pyrrol-2-yl]methanol
SMILESCCCCO[C@@H]1[C@H](CO)N=C[C@@H]1OCCCC
InChIInChI=1S/C13H25NO3/c1-3-5-7-16-12-9-14-11(10-15)13(12)17-8-6-4-2/h9,11-13,15H,3-8,10H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeySJWIIHHBTFTBGP-RWMBFGLXSA-N
MW243.35 g/mol
LogP1.80
Rot. Bonds9

About [(2S,3R,4S)-3,4-dibutoxy-3,4-dihydro-2H-pyrrol-2-yl]methanol

[(2S,3R,4S)-3,4-dibutoxy-3,4-dihydro-2H-pyrrol-2-yl]methanol (PubChem CID 71148483) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is [(2S,3R,4S)-3,4-dibutoxy-3,4-dihydro-2H-pyrrol-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4S)-3,4-dibutoxy-3,4-dihydro-2H-pyrrol-2-yl]methanol
PubChem CID71148483
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name[(2S,3R,4S)-3,4-dibutoxy-3,4-dihydro-2H-pyrrol-2-yl]methanol
SMILESCCCCO[C@@H]1[C@H](CO)N=C[C@@H]1OCCCC
InChIInChI=1S/C13H25NO3/c1-3-5-7-16-12-9-14-11(10-15)13(12)17-8-6-4-2/h9,11-13,15H,3-8,10H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeySJWIIHHBTFTBGP-RWMBFGLXSA-N
XLogP1.80
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-3,4-dibutoxy-3,4-dihydro-2H-pyrrol-2-yl]methanol?
The IUPAC name of [(2S,3R,4S)-3,4-dibutoxy-3,4-dihydro-2H-pyrrol-2-yl]methanol (CID 71148483) is [(2S,3R,4S)-3,4-dibutoxy-3,4-dihydro-2H-pyrrol-2-yl]methanol.
What is the SMILES notation for [(2S,3R,4S)-3,4-dibutoxy-3,4-dihydro-2H-pyrrol-2-yl]methanol?
The canonical SMILES for [(2S,3R,4S)-3,4-dibutoxy-3,4-dihydro-2H-pyrrol-2-yl]methanol is CCCCO[C@@H]1[C@H](CO)N=C[C@@H]1OCCCC.
What is the InChIKey of [(2S,3R,4S)-3,4-dibutoxy-3,4-dihydro-2H-pyrrol-2-yl]methanol?
The InChIKey is SJWIIHHBTFTBGP-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-5-7-16-12-9-14-11(10-15)13(12)17-8-6-4-2/h9,11-13,15H,3-8,10H2,1-2H3/t11-,12-,13+/m0/s1.
What are the key properties of [(2S,3R,4S)-3,4-dibutoxy-3,4-dihydro-2H-pyrrol-2-yl]methanol?
[(2S,3R,4S)-3,4-dibutoxy-3,4-dihydro-2H-pyrrol-2-yl]methanol has a molecular weight of 243.35 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-3,4-dibutoxy-3,4-dihydro-2H-pyrrol-2-yl]methanol is sourced from PubChem (CID 71148483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).