[5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol

C20H31NO3 — CID 97131931

IUPAC[5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol
SMILESC=CC[C@]1(CO)CCCN(Cc2ccc(OC(C)C)c(CO)c2)C1
InChIInChI=1S/C20H31NO3/c1-4-8-20(15-23)9-5-10-21(14-20)12-17-6-7-19(24-16(2)3)18(11-17)13-22/h4,6-7,11,16,22-23H,1,5,8-10,12-15H2,2-3H3/t20-/m0/s1
InChIKeyCCINYGOAIZRAGD-FQEVSTJZSA-N
MW333.47 g/mol
LogP3.12
Rot. Bonds8

About [5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol

[5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol (PubChem CID 97131931) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is [5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol.

Molecular Properties

Compound Name[5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol
PubChem CID97131931
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name[5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol
SMILESC=CC[C@]1(CO)CCCN(Cc2ccc(OC(C)C)c(CO)c2)C1
InChIInChI=1S/C20H31NO3/c1-4-8-20(15-23)9-5-10-21(14-20)12-17-6-7-19(24-16(2)3)18(11-17)13-22/h4,6-7,11,16,22-23H,1,5,8-10,12-15H2,2-3H3/t20-/m0/s1
InChIKeyCCINYGOAIZRAGD-FQEVSTJZSA-N
XLogP3.12
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 97123499
5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 97123500
[(3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol
CID 97144601
[1-(1-benzofuran-5-ylmethyl)-3-prop-2-enylpiperidin-3-yl]methanol
CID 70783462
[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371
[(3R)-3-prop-2-enyl-1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methanol
CID 97146793
2-(dimethylamino)-8-[(4-propan-2-yloxy-3-prop-2-enylphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 131897028
[1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol
CID 86283580
[1-[(3,4-dichlorophenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 72882518
[1-[(1-ethylbenzimidazol-2-yl)methyl]-3-prop-2-enylpiperidin-3-yl]methanol
CID 70736382
2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid
CID 97131526
[(3R)-1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-prop-2-enylpiperidin-3-yl]methanol
CID 97117424

Frequently Asked Questions

What is the IUPAC name of [5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol?
The IUPAC name of [5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol (CID 97131931) is [5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol.
What is the SMILES notation for [5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol?
The canonical SMILES for [5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol is C=CC[C@]1(CO)CCCN(Cc2ccc(OC(C)C)c(CO)c2)C1.
What is the InChIKey of [5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol?
The InChIKey is CCINYGOAIZRAGD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H31NO3/c1-4-8-20(15-23)9-5-10-21(14-20)12-17-6-7-19(24-16(2)3)18(11-17)13-22/h4,6-7,11,16,22-23H,1,5,8-10,12-15H2,2-3H3/t20-/m0/s1.
What are the key properties of [5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol?
[5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol has a molecular weight of 333.47 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-propan-2-yloxyphenyl]methanol is sourced from PubChem (CID 97131931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).