sodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate

C11H18NNaO4 — CID 140519409

IUPACsodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)[O-])CC1.[Na+]
InChIInChI=1S/C11H19NO4.Na/c1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;/h8H,4-7H2,1-3H3,(H,13,14);/q;+1/p-1
InChIKeyMXKAOLXEUYUUKS-UHFFFAOYSA-M
MW251.26 g/mol
LogP-2.61
Rot. Bonds1

About sodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate

sodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate (PubChem CID 140519409) has the molecular formula C11H18NNaO4 and a molecular weight of 251.26 g/mol. Its IUPAC name is sodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namesodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
PubChem CID140519409
Molecular FormulaC11H18NNaO4
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Namesodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)[O-])CC1.[Na+]
InChIInChI=1S/C11H19NO4.Na/c1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;/h8H,4-7H2,1-3H3,(H,13,14);/q;+1/p-1
InChIKeyMXKAOLXEUYUUKS-UHFFFAOYSA-M
XLogP-2.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-2.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-Boc-4-Piperidinecarboxylic acid methyl ester
CID 392870
1-(tert-Butoxycarbonyl)-4-piperidinecarboxylic acid
CID 392871
1-Tert-butyl 4-ethyl piperidine-1,4-dicarboxylate
CID 2758812
4-Acetyl-piperidine-1-carboxylic acid tert-butyl ester
CID 10987983
1-[(Tert-butoxy)carbonyl]-4-methylpiperidine-4-carboxylic acid
CID 23282848
Tert-butyl 4-(2-methylpropanoyl)piperidine-1-carboxylate
CID 59668979
1,1-Dimethylethyl 4-methyl-3-oxo-1-piperidinecarboxylate
CID 21955120
4-Ethyl 1-methyl piperidine-1,4-dicarboxylate
CID 16641058
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid
CID 1502006
N-Boc-3-methyl-4-piperidinecarboxylic acid
CID 4248616
1-tert-Butyl 4-ethyl 4-methylpiperidine-1,4-dicarboxylate
CID 16218276
Methyl 1-(3-oxobutanoyl)piperidine-4-carboxylate
CID 18072004

Frequently Asked Questions

What is the IUPAC name of sodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
The IUPAC name of sodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate (CID 140519409) is sodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate.
What is the SMILES notation for sodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
The canonical SMILES for sodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
The InChIKey is MXKAOLXEUYUUKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19NO4.Na/c1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;/h8H,4-7H2,1-3H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
sodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate has a molecular weight of 251.26 g/mol, XLogP of -2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 140519409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).