(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid

C19H27NO4 — CID 169028130

IUPAC(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
SMILESCc1ccc([C@H](C(=O)O)C2CCCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO4/c1-13-8-10-14(11-9-13)16(17(21)22)15-7-5-6-12-20(15)18(23)24-19(2,3)4/h8-11,15-16H,5-7,12H2,1-4H3,(H,21,22)/t15?,16-/m0/s1
InChIKeyWSPUPTSIXYOHCN-LYKKTTPLSA-N
MW333.43 g/mol
LogP3.95
Rot. Bonds3

About (2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid

(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid (PubChem CID 169028130) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
PubChem CID169028130
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
SMILESCc1ccc([C@H](C(=O)O)C2CCCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO4/c1-13-8-10-14(11-9-13)16(17(21)22)15-7-5-6-12-20(15)18(23)24-19(2,3)4/h8-11,15-16H,5-7,12H2,1-4H3,(H,21,22)/t15?,16-/m0/s1
InChIKeyWSPUPTSIXYOHCN-LYKKTTPLSA-N
XLogP3.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propanoic acid
CID 23091770
tert-butyl 2-(1-hydroxy-1-phenylpropan-2-yl)piperidine-1-carboxylate
CID 103724645
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]acetic acid
CID 83668029
tert-butyl 2-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate
CID 130691829
tert-butyl (2S)-2-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate
CID 94855628
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
tert-butyl (2S)-2-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxylate
CID 67289222
tert-butyl 2-(1-hydroxy-2,2-dimethylpropyl)piperidine-1-carboxylate
CID 102537940

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid?
The IUPAC name of (2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid (CID 169028130) is (2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for (2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid?
The canonical SMILES for (2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid is Cc1ccc([C@H](C(=O)O)C2CCCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of (2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid?
The InChIKey is WSPUPTSIXYOHCN-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H27NO4/c1-13-8-10-14(11-9-13)16(17(21)22)15-7-5-6-12-20(15)18(23)24-19(2,3)4/h8-11,15-16H,5-7,12H2,1-4H3,(H,21,22)/t15?,16-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid?
(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid has a molecular weight of 333.43 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 169028130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).