3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid

C17H23NO4 — CID 124700081

IUPAC3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)CCOc2ccccc2)C1
InChIInChI=1S/C17H23NO4/c19-16(10-12-22-15-6-2-1-3-7-15)18-11-4-5-14(13-18)8-9-17(20)21/h1-3,6-7,14H,4-5,8-13H2,(H,20,21)/t14-/m0/s1
InChIKeyDDJUHOHVRMIEAP-AWEZNQCLSA-N
MW305.37 g/mol
LogP2.56
Rot. Bonds7

About 3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid

3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid (PubChem CID 124700081) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid
PubChem CID124700081
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)CCOc2ccccc2)C1
InChIInChI=1S/C17H23NO4/c19-16(10-12-22-15-6-2-1-3-7-15)18-11-4-5-14(13-18)8-9-17(20)21/h1-3,6-7,14H,4-5,8-13H2,(H,20,21)/t14-/m0/s1
InChIKeyDDJUHOHVRMIEAP-AWEZNQCLSA-N
XLogP2.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S)-1-[3-(4-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 129415349
3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547506
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 110638619
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119410911
3-(4-aminophenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 107209724
N-[(3-methoxyphenyl)methyl]-3-[1-(3-phenoxypropanoyl)piperidin-3-yl]propanamide
CID 45198010
1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119394761
3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
1-[3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 56512509
1-[3-(4-aminopiperidine-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 119376198
N-(cyclohexylmethyl)-N-methyl-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 55967191

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid (CID 124700081) is 3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)CCOc2ccccc2)C1.
What is the InChIKey of 3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid?
The InChIKey is DDJUHOHVRMIEAP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO4/c19-16(10-12-22-15-6-2-1-3-7-15)18-11-4-5-14(13-18)8-9-17(20)21/h1-3,6-7,14H,4-5,8-13H2,(H,20,21)/t14-/m0/s1.
What are the key properties of 3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid?
3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124700081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).