(3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid

C19H27NO4 — CID 119174186

IUPAC(3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid
SMILESCC(Oc1cccc(C(C)(C)C)c1)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C19H27NO4/c1-13(17(21)20-10-6-7-14(12-20)18(22)23)24-16-9-5-8-15(11-16)19(2,3)4/h5,8-9,11,13-14H,6-7,10,12H2,1-4H3,(H,22,23)/t13?,14-/m0/s1
InChIKeyFJRVWAJUBKRMDS-KZUDCZAMSA-N
MW333.43 g/mol
LogP3.07
Rot. Bonds4

About (3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid

(3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid (PubChem CID 119174186) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid
PubChem CID119174186
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid
SMILESCC(Oc1cccc(C(C)(C)C)c1)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C19H27NO4/c1-13(17(21)20-10-6-7-14(12-20)18(22)23)24-16-9-5-8-15(11-16)19(2,3)4/h5,8-9,11,13-14H,6-7,10,12H2,1-4H3,(H,22,23)/t13?,14-/m0/s1
InChIKeyFJRVWAJUBKRMDS-KZUDCZAMSA-N
XLogP3.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(2-phenoxypropanoyl)piperidine-3-carboxylic acid
CID 81119430
(3R)-1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 51518733
2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 111434084
(2R)-1-[(3S)-3-methylpiperidin-1-yl]-2-phenoxypropan-1-one
CID 669843
1-[(2R)-2-(4-iodoquinolin-7-yl)oxypropanoyl]piperidine-3-carboxylic acid
CID 155127729
1-[2-(4-methoxyphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032662
1-[2-(2-butan-2-ylphenoxy)propanoyl]piperidine-3-carboxylic acid
CID 54794320
2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119622835
1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 119167761
2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119649746
1-(3-hydroxypiperidin-1-yl)-2-(3-propan-2-ylphenoxy)propan-1-one
CID 110895902
cis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120676520

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid (CID 119174186) is (3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid is CC(Oc1cccc(C(C)(C)C)c1)C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is FJRVWAJUBKRMDS-KZUDCZAMSA-N. The full InChI is InChI=1S/C19H27NO4/c1-13(17(21)20-10-6-7-14(12-20)18(22)23)24-16-9-5-8-15(11-16)19(2,3)4/h5,8-9,11,13-14H,6-7,10,12H2,1-4H3,(H,22,23)/t13?,14-/m0/s1.
What are the key properties of (3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119174186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).