[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone

C19H28N2O3 — CID 72915886

IUPAC[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H](CO)C[C@H](CN3CCCC3)C2)cc1
InChIInChI=1S/C19H28N2O3/c1-24-18-6-4-17(5-7-18)19(23)21-12-15(10-16(13-21)14-22)11-20-8-2-3-9-20/h4-7,15-16,22H,2-3,8-14H2,1H3/t15-,16-/m1/s1
InChIKeyMIKAAASKVBVLMD-HZPDHXFCSA-N
MW332.44 g/mol
LogP1.86
Rot. Bonds5

About [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone

[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 72915886) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID72915886
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H](CO)C[C@H](CN3CCCC3)C2)cc1
InChIInChI=1S/C19H28N2O3/c1-24-18-6-4-17(5-7-18)19(23)21-12-15(10-16(13-21)14-22)11-20-8-2-3-9-20/h4-7,15-16,22H,2-3,8-14H2,1H3/t15-,16-/m1/s1
InChIKeyMIKAAASKVBVLMD-HZPDHXFCSA-N
XLogP1.86
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 72919288
(4-fluoro-3-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70713621
(2-ethyl-4-pyridinyl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70708555
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
(2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 72893594
2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone
CID 156607216
2,3-dihydro-1H-inden-5-yl-[(3R,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 133111199
[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 95142907
(4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205449
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methoxy-2-methylphenyl)phenyl]methanone
CID 126434367
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone (CID 72915886) is [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2C[C@H](CO)C[C@H](CN3CCCC3)C2)cc1.
What is the InChIKey of [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is MIKAAASKVBVLMD-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-24-18-6-4-17(5-7-18)19(23)21-12-15(10-16(13-21)14-22)11-20-8-2-3-9-20/h4-7,15-16,22H,2-3,8-14H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone?
[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 332.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 72915886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).