(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride

C16H21ClN2O2 — CID 70411192

IUPAC(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2)[C@H]1O.Cl
InChIInChI=1S/C16H20N2O2.ClH/c1-16(2)15(19)14(18-7-3-4-8-18)12-9-11(10-17)5-6-13(12)20-16;/h5-6,9,14-15,19H,3-4,7-8H2,1-2H3;1H/t14-,15+;/m0./s1
InChIKeyBXLIWAMHQABEHN-LDXVYITESA-N
MW308.81 g/mol
LogP2.65
Rot. Bonds1

About (3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride

(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride (PubChem CID 70411192) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
PubChem CID70411192
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2)[C@H]1O.Cl
InChIInChI=1S/C16H20N2O2.ClH/c1-16(2)15(19)14(18-7-3-4-8-18)12-9-11(10-17)5-6-13(12)20-16;/h5-6,9,14-15,19H,3-4,7-8H2,1-2H3;1H/t14-,15+;/m0./s1
InChIKeyBXLIWAMHQABEHN-LDXVYITESA-N
XLogP2.65
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride?
The IUPAC name of (3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride (CID 70411192) is (3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride.
What is the SMILES notation for (3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride?
The canonical SMILES for (3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride is CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2)[C@H]1O.Cl.
What is the InChIKey of (3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride?
The InChIKey is BXLIWAMHQABEHN-LDXVYITESA-N. The full InChI is InChI=1S/C16H20N2O2.ClH/c1-16(2)15(19)14(18-7-3-4-8-18)12-9-11(10-17)5-6-13(12)20-16;/h5-6,9,14-15,19H,3-4,7-8H2,1-2H3;1H/t14-,15+;/m0./s1.
What are the key properties of (3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride?
(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride has a molecular weight of 308.81 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride is sourced from PubChem (CID 70411192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).