(4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

C19H30N2O2 — CID 70761967

IUPAC(4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)C[C@@H]1CN(C(=O)c2ccc(C(C)(C)C)cc2)C[C@@H]1CO
InChIInChI=1S/C19H30N2O2/c1-19(2,3)17-8-6-14(7-9-17)18(23)21-11-15(10-20(4)5)16(12-21)13-22/h6-9,15-16,22H,10-13H2,1-5H3/t15-,16-/m1/s1
InChIKeySUKBNFZDURBXPL-HZPDHXFCSA-N
MW318.46 g/mol
LogP2.23
Rot. Bonds4

About (4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

(4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 70761967) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID70761967
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name(4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)C[C@@H]1CN(C(=O)c2ccc(C(C)(C)C)cc2)C[C@@H]1CO
InChIInChI=1S/C19H30N2O2/c1-19(2,3)17-8-6-14(7-9-17)18(23)21-11-15(10-20(4)5)16(12-21)13-22/h6-9,15-16,22H,10-13H2,1-5H3/t15-,16-/m1/s1
InChIKeySUKBNFZDURBXPL-HZPDHXFCSA-N
XLogP2.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 70761967) is (4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is CN(C)C[C@@H]1CN(C(=O)c2ccc(C(C)(C)C)cc2)C[C@@H]1CO.
What is the InChIKey of (4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SUKBNFZDURBXPL-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-19(2,3)17-8-6-14(7-9-17)18(23)21-11-15(10-20(4)5)16(12-21)13-22/h6-9,15-16,22H,10-13H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of (4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 318.46 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70761967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).