(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid

C12H19NO4 — CID 22885597

IUPAC(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid
SMILESCC1=CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-8-5-6-13(9(7-8)10(14)15)11(16)17-12(2,3)4/h5,9H,6-7H2,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeyVNDSCQXBMCXTDN-VIFPVBQESA-N
MW241.29 g/mol
LogP2.03
Rot. Bonds1

About (2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid

(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid (PubChem CID 22885597) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid
PubChem CID22885597
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid
SMILESCC1=CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-8-5-6-13(9(7-8)10(14)15)11(16)17-12(2,3)4/h5,9H,6-7H2,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeyVNDSCQXBMCXTDN-VIFPVBQESA-N
XLogP2.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The IUPAC name of (2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid (CID 22885597) is (2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The canonical SMILES for (2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid is CC1=CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The InChIKey is VNDSCQXBMCXTDN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NO4/c1-8-5-6-13(9(7-8)10(14)15)11(16)17-12(2,3)4/h5,9H,6-7H2,1-4H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid?
(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid is sourced from PubChem (CID 22885597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).