3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid

C13H22N2O4 — CID 67499928

IUPAC3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
SMILESCC=C1CC(NC(=O)OC(C)(C)C)CN(C(=O)O)C1
InChIInChI=1S/C13H22N2O4/c1-5-9-6-10(8-15(7-9)12(17)18)14-11(16)19-13(2,3)4/h5,10H,6-8H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyBBQBUOPOVZFVQF-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.21
Rot. Bonds1

About 3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid

3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid (PubChem CID 67499928) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
PubChem CID67499928
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
SMILESCC=C1CC(NC(=O)OC(C)(C)C)CN(C(=O)O)C1
InChIInChI=1S/C13H22N2O4/c1-5-9-6-10(8-15(7-9)12(17)18)14-11(16)19-13(2,3)4/h5,10H,6-8H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyBBQBUOPOVZFVQF-UHFFFAOYSA-N
XLogP2.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-ethylidenecyclopentyl)carbamate
CID 174757466
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid
CID 91079209
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 129278997
3-benzoyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 67500512
tert-butyl N-[1-(2-methylpropanoyl)azetidin-3-yl]carbamate
CID 146600918
tert-butyl N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 45092180
tert-butyl N-(1-propanoylazetidin-3-yl)carbamate
CID 163264454
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid
CID 175325953
tert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate
CID 169218891
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
tert-butyl N-(1-tert-butylazetidin-3-yl)carbamate
CID 89460397

Frequently Asked Questions

What is the IUPAC name of 3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid?
The IUPAC name of 3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid (CID 67499928) is 3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid is CC=C1CC(NC(=O)OC(C)(C)C)CN(C(=O)O)C1.
What is the InChIKey of 3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid?
The InChIKey is BBQBUOPOVZFVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-5-9-6-10(8-15(7-9)12(17)18)14-11(16)19-13(2,3)4/h5,10H,6-8H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid?
3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67499928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).