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

C11H17NO4 — CID 11368145

IUPAC(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h4-5,8H,6-7H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeySSYLTDCVONDKNS-QMMMGPOBSA-N
MW227.26 g/mol
LogP1.64
Rot. Bonds1

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

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid (PubChem CID 11368145) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid
PubChem CID11368145
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h4-5,8H,6-7H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeySSYLTDCVONDKNS-QMMMGPOBSA-N
XLogP1.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.64
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)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid (CID 11368145) is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC=CC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The InChIKey is SSYLTDCVONDKNS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h4-5,8H,6-7H2,1-3H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid?
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid is sourced from PubChem (CID 11368145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).