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

C16H16N2O — CID 68709882

IUPAC4-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
SMILESC[C@H]1[C@H](O)CCN1c1ccc(C#N)c2ccccc12
InChIInChI=1S/C16H16N2O/c1-11-16(19)8-9-18(11)15-7-6-12(10-17)13-4-2-3-5-14(13)15/h2-7,11,16,19H,8-9H2,1H3/t11-,16+/m0/s1
InChIKeyLWQKZNNGOSPTCG-MEDUHNTESA-N
MW252.32 g/mol
LogP2.67
Rot. Bonds1

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

4-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile (PubChem CID 68709882) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
PubChem CID68709882
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
SMILESC[C@H]1[C@H](O)CCN1c1ccc(C#N)c2ccccc12
InChIInChI=1S/C16H16N2O/c1-11-16(19)8-9-18(11)15-7-6-12(10-17)13-4-2-3-5-14(13)15/h2-7,11,16,19H,8-9H2,1H3/t11-,16+/m0/s1
InChIKeyLWQKZNNGOSPTCG-MEDUHNTESA-N
XLogP2.67
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile (CID 68709882) is 4-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile is C[C@H]1[C@H](O)CCN1c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
The InChIKey is LWQKZNNGOSPTCG-MEDUHNTESA-N. The full InChI is InChI=1S/C16H16N2O/c1-11-16(19)8-9-18(11)15-7-6-12(10-17)13-4-2-3-5-14(13)15/h2-7,11,16,19H,8-9H2,1H3/t11-,16+/m0/s1.
What are the key properties of 4-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
4-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 68709882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).