(3,4-dimethylphenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone

C19H28N2O2 — CID 91921177

IUPAC(3,4-dimethylphenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC([C@@H]3CNC[C@H]3CO)CC2)cc1C
InChIInChI=1S/C19H28N2O2/c1-13-3-4-16(9-14(13)2)19(23)21-7-5-15(6-8-21)18-11-20-10-17(18)12-22/h3-4,9,15,17-18,20,22H,5-8,10-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyYKKGOOWGABJFMP-ROUUACIJSA-N
MW316.44 g/mol
LogP1.98
Rot. Bonds3

About (3,4-dimethylphenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone

(3,4-dimethylphenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone (PubChem CID 91921177) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
PubChem CID91921177
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(3,4-dimethylphenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC([C@@H]3CNC[C@H]3CO)CC2)cc1C
InChIInChI=1S/C19H28N2O2/c1-13-3-4-16(9-14(13)2)19(23)21-7-5-15(6-8-21)18-11-20-10-17(18)12-22/h3-4,9,15,17-18,20,22H,5-8,10-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyYKKGOOWGABJFMP-ROUUACIJSA-N
XLogP1.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone (CID 91921177) is (3,4-dimethylphenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC([C@@H]3CNC[C@H]3CO)CC2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone?
The InChIKey is YKKGOOWGABJFMP-ROUUACIJSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-13-3-4-16(9-14(13)2)19(23)21-7-5-15(6-8-21)18-11-20-10-17(18)12-22/h3-4,9,15,17-18,20,22H,5-8,10-12H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (3,4-dimethylphenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone?
(3,4-dimethylphenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone has a molecular weight of 316.44 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 91921177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).