2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid

C20H25NO5 — CID 134709706

IUPAC2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid
SMILESCOc1ccc2cc(C(C(=O)O)N3C[C@H](CO)C[C@H](CO)C3)ccc2c1
InChIInChI=1S/C20H25NO5/c1-26-18-5-4-15-7-17(3-2-16(15)8-18)19(20(24)25)21-9-13(11-22)6-14(10-21)12-23/h2-5,7-8,13-14,19,22-23H,6,9-12H2,1H3,(H,24,25)/t13-,14+,19?
InChIKeyIKKCSBZKRUGBGL-FSWDVZBNSA-N
MW359.42 g/mol
LogP1.90
Rot. Bonds6

About 2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid

2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid (PubChem CID 134709706) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid.

Molecular Properties

Compound Name2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid
PubChem CID134709706
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid
SMILESCOc1ccc2cc(C(C(=O)O)N3C[C@H](CO)C[C@H](CO)C3)ccc2c1
InChIInChI=1S/C20H25NO5/c1-26-18-5-4-15-7-17(3-2-16(15)8-18)19(20(24)25)21-9-13(11-22)6-14(10-21)12-23/h2-5,7-8,13-14,19,22-23H,6,9-12H2,1H3,(H,24,25)/t13-,14+,19?
InChIKeyIKKCSBZKRUGBGL-FSWDVZBNSA-N
XLogP1.90
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid
CID 135118356
2-(2,2-dimethylmorpholin-4-yl)-2-(6-methoxynaphthalen-2-yl)acetic acid
CID 134701106
2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70916227
2-(cyclopropylmethylamino)-2-(6-methoxynaphthalen-2-yl)acetic acid
CID 61001340
1-[1-(6-methoxynaphthalen-2-yl)ethyl]azetidin-3-amine
CID 65244855
(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylacetic acid
CID 40787042
bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);piperazine
CID 76968825
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
4-(6-methoxynaphthalen-2-yl)pentanoic acid
CID 113306207

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid?
The IUPAC name of 2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid (CID 134709706) is 2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid.
What is the SMILES notation for 2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid?
The canonical SMILES for 2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid is COc1ccc2cc(C(C(=O)O)N3C[C@H](CO)C[C@H](CO)C3)ccc2c1.
What is the InChIKey of 2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid?
The InChIKey is IKKCSBZKRUGBGL-FSWDVZBNSA-N. The full InChI is InChI=1S/C20H25NO5/c1-26-18-5-4-15-7-17(3-2-16(15)8-18)19(20(24)25)21-9-13(11-22)6-14(10-21)12-23/h2-5,7-8,13-14,19,22-23H,6,9-12H2,1H3,(H,24,25)/t13-,14+,19?.
What are the key properties of 2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid?
2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid has a molecular weight of 359.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid is sourced from PubChem (CID 134709706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).