[(E)-3-cyclopropylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C13H21NO4 — CID 168982002

IUPAC[(E)-3-cyclopropylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OC/C=C/C1CC1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-9-11(15)17-8-4-5-10-6-7-10/h4-5,10H,6-9H2,1-3H3,(H,14,16)/b5-4+
InChIKeySMDWLVTVXBSQFL-SNAWJCMRSA-N
MW255.31 g/mol
LogP2.02
Rot. Bonds5

About [(E)-3-cyclopropylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(E)-3-cyclopropylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 168982002) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is [(E)-3-cyclopropylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(E)-3-cyclopropylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID168982002
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name[(E)-3-cyclopropylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OC/C=C/C1CC1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-9-11(15)17-8-4-5-10-6-7-10/h4-5,10H,6-9H2,1-3H3,(H,14,16)/b5-4+
InChIKeySMDWLVTVXBSQFL-SNAWJCMRSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386709
2-oxoethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 87269499
[(E)-3-trimethylsilylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11426223
[(E)-3-phenylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386708
3-ethylpent-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11357744
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58333495
tert-butyl N-[2-[(3-formylcyclopentyl)amino]-2-oxoethyl]carbamate
CID 141436704
tert-butyl N-[2-[(1-cyclopropyl-3-hydroxyprop-1-en-2-yl)amino]-2-oxoethyl]carbamate
CID 175496197
2-(hydrazinecarbonyloxy)ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 135302819
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906

Frequently Asked Questions

What is the IUPAC name of [(E)-3-cyclopropylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(E)-3-cyclopropylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 168982002) is [(E)-3-cyclopropylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(E)-3-cyclopropylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(E)-3-cyclopropylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)OC/C=C/C1CC1.
What is the InChIKey of [(E)-3-cyclopropylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is SMDWLVTVXBSQFL-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-9-11(15)17-8-4-5-10-6-7-10/h4-5,10H,6-9H2,1-3H3,(H,14,16)/b5-4+.
What are the key properties of [(E)-3-cyclopropylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(E)-3-cyclopropylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 255.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-cyclopropylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 168982002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).