(3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C19H25N3O3 — CID 18644423

IUPAC(3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCN(C)C[C@@H]1CCC(=O)N1[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C19H25N3O3/c1-19(2)18(24)17(14-9-12(10-20)5-7-15(14)25-19)22-13(11-21(3)4)6-8-16(22)23/h5,7,9,13,17-18,24H,6,8,11H2,1-4H3/t13-,17+,18-/m0/s1
InChIKeyRISGVKGPSCXEGE-VHSSKADRSA-N
MW343.43 g/mol
LogP1.68
Rot. Bonds3

About (3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 18644423) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID18644423
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCN(C)C[C@@H]1CCC(=O)N1[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C19H25N3O3/c1-19(2)18(24)17(14-9-12(10-20)5-7-15(14)25-19)22-13(11-21(3)4)6-8-16(22)23/h5,7,9,13,17-18,24H,6,8,11H2,1-4H3/t13-,17+,18-/m0/s1
InChIKeyRISGVKGPSCXEGE-VHSSKADRSA-N
XLogP1.68
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 18644423) is (3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CN(C)C[C@@H]1CCC(=O)N1[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O.
What is the InChIKey of (3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is RISGVKGPSCXEGE-VHSSKADRSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2)18(24)17(14-9-12(10-20)5-7-15(14)25-19)22-13(11-21(3)4)6-8-16(22)23/h5,7,9,13,17-18,24H,6,8,11H2,1-4H3/t13-,17+,18-/m0/s1.
What are the key properties of (3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 343.43 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 18644423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).