(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid

C18H25NO4 — CID 122115501

IUPAC(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCCOc1ccc(CCC(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C18H25NO4/c1-3-23-15-9-6-14(7-10-15)8-11-17(20)19-12-4-5-16(13(19)2)18(21)22/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3,(H,21,22)/t13-,16-/m0/s1
InChIKeyUPXVTQQIEXSRDW-BBRMVZONSA-N
MW319.40 g/mol
LogP2.73
Rot. Bonds6

About (2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122115501) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122115501
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCCOc1ccc(CCC(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C18H25NO4/c1-3-23-15-9-6-14(7-10-15)8-11-17(20)19-12-4-5-16(13(19)2)18(21)22/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3,(H,21,22)/t13-,16-/m0/s1
InChIKeyUPXVTQQIEXSRDW-BBRMVZONSA-N
XLogP2.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576550
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 119467317
(2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid
CID 122114872
3-(4-ethoxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one
CID 136566661
(2R,3R)-1-[2-(4-carbamoylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115605
1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118652
(2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid
CID 122115743
(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122115329
(2R,3R)-1-[3-(furan-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116502
(2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid
CID 122115714
(2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116122
(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136304

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid (CID 122115501) is (2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid is CCOc1ccc(CCC(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1.
What is the InChIKey of (2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is UPXVTQQIEXSRDW-BBRMVZONSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-23-15-9-6-14(7-10-15)8-11-17(20)19-12-4-5-16(13(19)2)18(21)22/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3,(H,21,22)/t13-,16-/m0/s1.
What are the key properties of (2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122115501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).