methyl 2-[[(Z)-2-methylpent-2-enoyl]-propan-2-ylamino]acetate

C12H21NO3 — CID 55150535

IUPACmethyl 2-[[(Z)-2-methylpent-2-enoyl]-propan-2-ylamino]acetate
SMILESCC/C=C(/C)C(=O)N(CC(=O)OC)C(C)C
InChIInChI=1S/C12H21NO3/c1-6-7-10(4)12(15)13(9(2)3)8-11(14)16-5/h7,9H,6,8H2,1-5H3/b10-7-
InChIKeyUKRMRYKEKSOWJL-YFHOEESVSA-N
MW227.30 g/mol
LogP1.75
Rot. Bonds5

About methyl 2-[[(Z)-2-methylpent-2-enoyl]-propan-2-ylamino]acetate

methyl 2-[[(Z)-2-methylpent-2-enoyl]-propan-2-ylamino]acetate (PubChem CID 55150535) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-methylpent-2-enoyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-2-methylpent-2-enoyl]-propan-2-ylamino]acetate
PubChem CID55150535
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 2-[[(Z)-2-methylpent-2-enoyl]-propan-2-ylamino]acetate
SMILESCC/C=C(/C)C(=O)N(CC(=O)OC)C(C)C
InChIInChI=1S/C12H21NO3/c1-6-7-10(4)12(15)13(9(2)3)8-11(14)16-5/h7,9H,6,8H2,1-5H3/b10-7-
InChIKeyUKRMRYKEKSOWJL-YFHOEESVSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-methylpent-2-enoyl]-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[(Z)-2-methylpent-2-enoyl]-propan-2-ylamino]acetate (CID 55150535) is methyl 2-[[(Z)-2-methylpent-2-enoyl]-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-2-methylpent-2-enoyl]-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[(Z)-2-methylpent-2-enoyl]-propan-2-ylamino]acetate is CC/C=C(/C)C(=O)N(CC(=O)OC)C(C)C.
What is the InChIKey of methyl 2-[[(Z)-2-methylpent-2-enoyl]-propan-2-ylamino]acetate?
The InChIKey is UKRMRYKEKSOWJL-YFHOEESVSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-7-10(4)12(15)13(9(2)3)8-11(14)16-5/h7,9H,6,8H2,1-5H3/b10-7-.
What are the key properties of methyl 2-[[(Z)-2-methylpent-2-enoyl]-propan-2-ylamino]acetate?
methyl 2-[[(Z)-2-methylpent-2-enoyl]-propan-2-ylamino]acetate has a molecular weight of 227.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-2-methylpent-2-enoyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 55150535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).