4-[(2S,3S)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile

C17H18N2O — CID 68712596

IUPAC4-[(2S,3S)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
SMILESC[C@H]1[C@@H](CO)CCN1c1ccc(C#N)c2ccccc12
InChIInChI=1S/C17H18N2O/c1-12-14(11-20)8-9-19(12)17-7-6-13(10-18)15-4-2-3-5-16(15)17/h2-7,12,14,20H,8-9,11H2,1H3/t12-,14+/m0/s1
InChIKeyACYXDSBSDZXJHI-GXTWGEPZSA-N
MW266.34 g/mol
LogP2.92
Rot. Bonds2

About 4-[(2S,3S)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile

4-[(2S,3S)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile (PubChem CID 68712596) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[(2S,3S)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(2S,3S)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
PubChem CID68712596
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name4-[(2S,3S)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
SMILESC[C@H]1[C@@H](CO)CCN1c1ccc(C#N)c2ccccc12
InChIInChI=1S/C17H18N2O/c1-12-14(11-20)8-9-19(12)17-7-6-13(10-18)15-4-2-3-5-16(15)17/h2-7,12,14,20H,8-9,11H2,1H3/t12-,14+/m0/s1
InChIKeyACYXDSBSDZXJHI-GXTWGEPZSA-N
XLogP2.92
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(2S,3S)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile (CID 68712596) is 4-[(2S,3S)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(2S,3S)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(2S,3S)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile is C[C@H]1[C@@H](CO)CCN1c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[(2S,3S)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
The InChIKey is ACYXDSBSDZXJHI-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12-14(11-20)8-9-19(12)17-7-6-13(10-18)15-4-2-3-5-16(15)17/h2-7,12,14,20H,8-9,11H2,1H3/t12-,14+/m0/s1.
What are the key properties of 4-[(2S,3S)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
4-[(2S,3S)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile has a molecular weight of 266.34 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 68712596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).