(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C17H24N2O5 — CID 67062159

IUPAC(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCn1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2C(=O)O)cc1=O
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(23)19-8-6-12(13(10-19)15(21)22)11-5-7-18(4)14(20)9-11/h5,7,9,12-13H,6,8,10H2,1-4H3,(H,21,22)/t12-,13-/m1/s1
InChIKeyYVWPVDSAXRSSKW-CHWSQXEVSA-N
MW336.39 g/mol
LogP1.81
Rot. Bonds2

About (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 67062159) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID67062159
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCn1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2C(=O)O)cc1=O
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(23)19-8-6-12(13(10-19)15(21)22)11-5-7-18(4)14(20)9-11/h5,7,9,12-13H,6,8,10H2,1-4H3,(H,21,22)/t12-,13-/m1/s1
InChIKeyYVWPVDSAXRSSKW-CHWSQXEVSA-N
XLogP1.81
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 67062159) is (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is Cn1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2C(=O)O)cc1=O.
What is the InChIKey of (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is YVWPVDSAXRSSKW-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-17(2,3)24-16(23)19-8-6-12(13(10-19)15(21)22)11-5-7-18(4)14(20)9-11/h5,7,9,12-13H,6,8,10H2,1-4H3,(H,21,22)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 67062159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).