[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone

C19H29NO4 — CID 155506478

IUPAC[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2ccc(OC(C)C)cc2)CC[C@@H]1O
InChIInChI=1S/C19H29NO4/c1-4-10-19(13-21)12-20(11-9-17(19)22)18(23)15-5-7-16(8-6-15)24-14(2)3/h5-8,14,17,21-22H,4,9-13H2,1-3H3/t17-,19-/m0/s1
InChIKeyHSXZUZKKYZIZFE-HKUYNNGSSA-N
MW335.44 g/mol
LogP2.46
Rot. Bonds6

About [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone

[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone (PubChem CID 155506478) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
PubChem CID155506478
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2ccc(OC(C)C)cc2)CC[C@@H]1O
InChIInChI=1S/C19H29NO4/c1-4-10-19(13-21)12-20(11-9-17(19)22)18(23)15-5-7-16(8-6-15)24-14(2)3/h5-8,14,17,21-22H,4,9-13H2,1-3H3/t17-,19-/m0/s1
InChIKeyHSXZUZKKYZIZFE-HKUYNNGSSA-N
XLogP2.46
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-phenoxyphenyl)methanone
CID 155499464
(3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155499155
(5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155495563
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-quinolin-3-ylmethanone
CID 155502249
3-chloro-5-[(3R,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1H-pyridin-2-one
CID 134699659
[(3R)-3-hydroxypyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 66262351
1-(4-propan-2-yloxybenzoyl)piperidine-4-carboxylic acid
CID 17200636
1-[4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800028
(5-chloro-2-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155507299
(2,6-dimethylpyrimidin-4-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155498555
4-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 155910949
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 155496131

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone (CID 155506478) is [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone is CCC[C@@]1(CO)CN(C(=O)c2ccc(OC(C)C)cc2)CC[C@@H]1O.
What is the InChIKey of [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The InChIKey is HSXZUZKKYZIZFE-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H29NO4/c1-4-10-19(13-21)12-20(11-9-17(19)22)18(23)15-5-7-16(8-6-15)24-14(2)3/h5-8,14,17,21-22H,4,9-13H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone?
[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone has a molecular weight of 335.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 155506478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).