sodium 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]furan-2-carboxylate

C15H18NNaO5 — CID 165118980

IUPACsodium 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]furan-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2coc(C(=O)[O-])c2)CC1.[Na+]
InChIInChI=1S/C15H19NO5.Na/c1-15(2,3)21-14(19)16-6-4-10(5-7-16)11-8-12(13(17)18)20-9-11;/h4,8-9H,5-7H2,1-3H3,(H,17,18);/q;+1/p-1
InChIKeyYROHFSQAWNNWDQ-UHFFFAOYSA-M
MW315.30 g/mol
LogP-1.33
Rot. Bonds2

About sodium 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]furan-2-carboxylate

sodium 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]furan-2-carboxylate (PubChem CID 165118980) has the molecular formula C15H18NNaO5 and a molecular weight of 315.30 g/mol. Its IUPAC name is sodium 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]furan-2-carboxylate.

Molecular Properties

Compound Namesodium 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]furan-2-carboxylate
PubChem CID165118980
Molecular FormulaC15H18NNaO5
Molecular Weight315.30 g/mol
Exact Mass315.11
IUPAC Namesodium 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]furan-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2coc(C(=O)[O-])c2)CC1.[Na+]
InChIInChI=1S/C15H19NO5.Na/c1-15(2,3)21-14(19)16-6-4-10(5-7-16)11-8-12(13(17)18)20-9-11;/h4,8-9H,5-7H2,1-3H3,(H,17,18);/q;+1/p-1
InChIKeyYROHFSQAWNNWDQ-UHFFFAOYSA-M
XLogP-1.33
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze sodium 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]furan-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-oxazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 45141050
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-[4-(4-methylsulfonylphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 46199747

Frequently Asked Questions

What is the IUPAC name of sodium 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]furan-2-carboxylate?
The IUPAC name of sodium 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]furan-2-carboxylate (CID 165118980) is sodium 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]furan-2-carboxylate.
What is the SMILES notation for sodium 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]furan-2-carboxylate?
The canonical SMILES for sodium 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]furan-2-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2coc(C(=O)[O-])c2)CC1.[Na+].
What is the InChIKey of sodium 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]furan-2-carboxylate?
The InChIKey is YROHFSQAWNNWDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19NO5.Na/c1-15(2,3)21-14(19)16-6-4-10(5-7-16)11-8-12(13(17)18)20-9-11;/h4,8-9H,5-7H2,1-3H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]furan-2-carboxylate?
sodium 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]furan-2-carboxylate has a molecular weight of 315.30 g/mol, XLogP of -1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]furan-2-carboxylate is sourced from PubChem (CID 165118980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).