(2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid

C16H22ClNO4 — CID 97204833

IUPAC(2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
SMILESCCOc1ccc(Cl)cc1[C@@H](C(=O)O)N1CCC(CO)CC1
InChIInChI=1S/C16H22ClNO4/c1-2-22-14-4-3-12(17)9-13(14)15(16(20)21)18-7-5-11(10-19)6-8-18/h3-4,9,11,15,19H,2,5-8,10H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyWIULXHJEYZDVEP-HNNXBMFYSA-N
MW327.81 g/mol
LogP2.57
Rot. Bonds6

About (2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid

(2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid (PubChem CID 97204833) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
PubChem CID97204833
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name(2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
SMILESCCOc1ccc(Cl)cc1[C@@H](C(=O)O)N1CCC(CO)CC1
InChIInChI=1S/C16H22ClNO4/c1-2-22-14-4-3-12(17)9-13(14)15(16(20)21)18-7-5-11(10-19)6-8-18/h3-4,9,11,15,19H,2,5-8,10H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyWIULXHJEYZDVEP-HNNXBMFYSA-N
XLogP2.57
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(5-chloro-2-propan-2-yloxyphenyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]acetic acid
CID 97269244
1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3266859
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5021326
1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3414870
2-[4-[2-amino-1-(5-chloro-2-ethoxyphenyl)ethyl]piperidin-1-yl]ethanol
CID 83974682
2-[4-(cyclopropylmethoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)acetic acid
CID 138045825
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561006
1-(5-chloro-2-ethoxyphenyl)-2-piperazin-1-ylpropan-1-ol
CID 82263354
(3-ethoxy-4-methoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957769
2-(5-chloro-2-methoxyphenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957270
3-[5-chloro-2-(cyclopropylmethoxy)phenyl]-3-cyclopropylpropanoic acid
CID 117475416
2-[1-(4-chloro-2-ethoxybenzoyl)piperidin-4-yl]acetic acid
CID 120515342

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid (CID 97204833) is (2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid is CCOc1ccc(Cl)cc1[C@@H](C(=O)O)N1CCC(CO)CC1.
What is the InChIKey of (2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid?
The InChIKey is WIULXHJEYZDVEP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-2-22-14-4-3-12(17)9-13(14)15(16(20)21)18-7-5-11(10-19)6-8-18/h3-4,9,11,15,19H,2,5-8,10H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid?
(2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid has a molecular weight of 327.81 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 97204833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).