(E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid

C13H21NO4 — CID 95386838

IUPAC(E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](/C=C/C(=O)O)C1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-8-4-5-10(9-14)6-7-11(15)16/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)/b7-6+/t10-/m0/s1
InChIKeyUZJNJAMJSKLINB-FGEFZZPRSA-N
MW255.31 g/mol
LogP2.27
Rot. Bonds2

About (E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid

(E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid (PubChem CID 95386838) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
PubChem CID95386838
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](/C=C/C(=O)O)C1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-8-4-5-10(9-14)6-7-11(15)16/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)/b7-6+/t10-/m0/s1
InChIKeyUZJNJAMJSKLINB-FGEFZZPRSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]penta-2,4-dienoic acid
CID 115051751
tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 170876820
tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate
CID 164591882
tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate
CID 156595712
tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 86615128
tert-butyl 3-[(E)-4-aminobut-1-enyl]piperidine-1-carboxylate
CID 126844516
tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate
CID 155930005
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid
CID 68880080
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate;iodozinc(1+)
CID 134128822
tert-butyl 3-(1-oxopropan-2-yl)piperidine-1-carboxylate
CID 83912646
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid (CID 95386838) is (E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid is CC(C)(C)OC(=O)N1CCC[C@@H](/C=C/C(=O)O)C1.
What is the InChIKey of (E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid?
The InChIKey is UZJNJAMJSKLINB-FGEFZZPRSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-8-4-5-10(9-14)6-7-11(15)16/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)/b7-6+/t10-/m0/s1.
What are the key properties of (E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid?
(E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid has a molecular weight of 255.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 95386838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).