(E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid

C13H21NO4 — CID 10729698

IUPAC(E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid
SMILESCC(C)(C)OC(=O)NC1(C/C=C/C(=O)O)CCC1
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-13(8-5-9-13)7-4-6-10(15)16/h4,6H,5,7-9H2,1-3H3,(H,14,17)(H,15,16)/b6-4+
InChIKeySXVNAOBGFOYCBT-GQCTYLIASA-N
MW255.31 g/mol
LogP2.46
Rot. Bonds4

About (E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid

(E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid (PubChem CID 10729698) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid
PubChem CID10729698
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid
SMILESCC(C)(C)OC(=O)NC1(C/C=C/C(=O)O)CCC1
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-13(8-5-9-13)7-4-6-10(15)16/h4,6H,5,7-9H2,1-3H3,(H,14,17)(H,15,16)/b6-4+
InChIKeySXVNAOBGFOYCBT-GQCTYLIASA-N
XLogP2.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid with MolForge

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Related Compounds

tert-butyl N-(1-prop-2-enylcyclopentyl)carbamate
CID 91758204
tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl carbonate
CID 25220860
tert-butyl N-[1-(2-methylpropyl)cyclobutyl]carbamate
CID 59743771
(E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid
CID 167736065
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]butanoic acid
CID 146204300
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanoic acid
CID 56990247
tert-butyl N-[1-[2-(tert-butylamino)-2-oxoethyl]cyclobutyl]carbamate
CID 71982667
tert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate
CID 84806018
tert-butyl N-[1-(2-oxobut-3-enyl)cyclopentyl]carbamate
CID 165465025
tert-butyl N-[1-[4-(methylamino)butyl]cyclohexyl]carbamate
CID 115071731
tert-butyl N-[1-[(3-hydroxypropylamino)methyl]cyclobutyl]carbamate
CID 169182679
tert-butyl N-[1-(3-hydroxypropyl)cyclohexyl]carbamate
CID 99988243

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid?
The IUPAC name of (E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid (CID 10729698) is (E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid?
The canonical SMILES for (E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid is CC(C)(C)OC(=O)NC1(C/C=C/C(=O)O)CCC1.
What is the InChIKey of (E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid?
The InChIKey is SXVNAOBGFOYCBT-GQCTYLIASA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-13(8-5-9-13)7-4-6-10(15)16/h4,6H,5,7-9H2,1-3H3,(H,14,17)(H,15,16)/b6-4+.
What are the key properties of (E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid?
(E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid has a molecular weight of 255.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid is sourced from PubChem (CID 10729698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).