[(2S,4R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol

C12H21NO3 — CID 128979853

IUPAC[(2S,4R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol
SMILESCO[C@@H]1C[C@@H](CO)N(CC2=CCCOC2)C1
InChIInChI=1S/C12H21NO3/c1-15-12-5-11(8-14)13(7-12)6-10-3-2-4-16-9-10/h3,11-12,14H,2,4-9H2,1H3/t11-,12+/m0/s1
InChIKeyLQDDVQBFUSBMDX-NWDGAFQWSA-N
MW227.30 g/mol
LogP0.41
Rot. Bonds4

About [(2S,4R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol

[(2S,4R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol (PubChem CID 128979853) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is [(2S,4R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol
PubChem CID128979853
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name[(2S,4R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol
SMILESCO[C@@H]1C[C@@H](CO)N(CC2=CCCOC2)C1
InChIInChI=1S/C12H21NO3/c1-15-12-5-11(8-14)13(7-12)6-10-3-2-4-16-9-10/h3,11-12,14H,2,4-9H2,1H3/t11-,12+/m0/s1
InChIKeyLQDDVQBFUSBMDX-NWDGAFQWSA-N
XLogP0.41
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol
CID 167800041
[(2S,4R)-1-(1H-indazol-6-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol
CID 128979786
[(2S,4R)-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]methanol
CID 128980119
[(2S,4R)-4-methoxy-1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 154757023
[(2S,4R)-1-[(4-bromo-2-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]methanol
CID 128980030
[(2S,4R)-4-methoxy-1-[(1-phenylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methanol
CID 128979855
3-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]benzamide
CID 128971410
[(2S,4R)-4-methoxy-1-[(2-methylquinolin-6-yl)methyl]pyrrolidin-2-yl]methanol
CID 128979762
[(2S,4R)-4-methoxy-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-2-yl]methanol
CID 128970681
2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile
CID 167966270
[(2S,4R)-1-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]methanol
CID 128983482
2-[1-(3,4-dihydro-1H-isochromen-5-ylmethyl)-4-methoxypyrrolidin-2-yl]acetic acid
CID 167982792

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol (CID 128979853) is [(2S,4R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol is CO[C@@H]1C[C@@H](CO)N(CC2=CCCOC2)C1.
What is the InChIKey of [(2S,4R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol?
The InChIKey is LQDDVQBFUSBMDX-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H21NO3/c1-15-12-5-11(8-14)13(7-12)6-10-3-2-4-16-9-10/h3,11-12,14H,2,4-9H2,1H3/t11-,12+/m0/s1.
What are the key properties of [(2S,4R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol?
[(2S,4R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol has a molecular weight of 227.30 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol is sourced from PubChem (CID 128979853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).