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

C18H26N2O5 — CID 66896400

IUPAC(3R,4S)-4-(1-ethyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCCn1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)cc1=O
InChIInChI=1S/C18H26N2O5/c1-5-19-8-6-12(10-15(19)21)13-7-9-20(11-14(13)16(22)23)17(24)25-18(2,3)4/h6,8,10,13-14H,5,7,9,11H2,1-4H3,(H,22,23)/t13-,14+/m1/s1
InChIKeySYAIOGHBPFQRMP-KGLIPLIRSA-N
MW350.42 g/mol
LogP2.29
Rot. Bonds3

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

(3R,4S)-4-(1-ethyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 66896400) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3R,4S)-4-(1-ethyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(1-ethyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID66896400
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name(3R,4S)-4-(1-ethyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCCn1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)cc1=O
InChIInChI=1S/C18H26N2O5/c1-5-19-8-6-12(10-15(19)21)13-7-9-20(11-14(13)16(22)23)17(24)25-18(2,3)4/h6,8,10,13-14H,5,7,9,11H2,1-4H3,(H,22,23)/t13-,14+/m1/s1
InChIKeySYAIOGHBPFQRMP-KGLIPLIRSA-N
XLogP2.29
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-ethyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(1-ethyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 66896400) is (3R,4S)-4-(1-ethyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(1-ethyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(1-ethyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CCn1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)cc1=O.
What is the InChIKey of (3R,4S)-4-(1-ethyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is SYAIOGHBPFQRMP-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-5-19-8-6-12(10-15(19)21)13-7-9-20(11-14(13)16(22)23)17(24)25-18(2,3)4/h6,8,10,13-14H,5,7,9,11H2,1-4H3,(H,22,23)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-4-(1-ethyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3R,4S)-4-(1-ethyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-ethyl-2-oxo-4-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 66896400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).