pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate

C12H21NO4 — CID 91713124

IUPACpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)OCCCCC
InChIInChI=1S/C12H21NO4/c1-4-6-7-9-16-11(14)10-13(3)12(15)17-8-5-2/h5H,2,4,6-10H2,1,3H3
InChIKeyRRAHMMVWLIPAGJ-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.97
Rot. Bonds8

About pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate

pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate (PubChem CID 91713124) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate.

Molecular Properties

Compound Namepentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
PubChem CID91713124
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namepentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)OCCCCC
InChIInChI=1S/C12H21NO4/c1-4-6-7-9-16-11(14)10-13(3)12(15)17-8-5-2/h5H,2,4,6-10H2,1,3H3
InChIKeyRRAHMMVWLIPAGJ-UHFFFAOYSA-N
XLogP1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glycine, N-methyl-N-allyloxycarbonyl-, ethyl ester
CID 64282787
Glycine, N-methyl-N-allyloxycarbonyl-, isobutyl ester
CID 91713123
Glycine, N-methyl-N-allyloxycarbonyl-, isohexyl ester
CID 91713125
Glycine, N-methyl-N-allyloxycarbonyl-, hexyl ester
CID 91713126
Glycine, N-methyl-N-allyloxycarbonyl-, heptyl ester
CID 91713127
Glycine, N-methyl-N-allyloxycarbonyl-, octyl ester
CID 91713128
Glycine, N-methyl-N-allyloxycarbonyl-, nonyl ester
CID 91713129
Glycine, N-methyl-N-allyloxycarbonyl-, decyl ester
CID 91713130
Glycine, N-methyl-N-allyloxycarbonyl-, undecyl ester
CID 91713159
Glycine, N-methyl-N-allyloxycarbonyl-, dodecyl ester
CID 91713160
Glycine, N-methyl-N-allyloxycarbonyl-, tetradecyl ester
CID 91713161
Glycine, N-methyl-N-allyloxycarbonyl-, hexadecyl ester
CID 91713162

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The IUPAC name of pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate (CID 91713124) is pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate.
What is the SMILES notation for pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The canonical SMILES for pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate is C=CCOC(=O)N(C)CC(=O)OCCCCC.
What is the InChIKey of pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
The InChIKey is RRAHMMVWLIPAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-6-7-9-16-11(14)10-13(3)12(15)17-8-5-2/h5H,2,4,6-10H2,1,3H3.
What are the key properties of pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate?
pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate has a molecular weight of 243.30 g/mol, XLogP of 1.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate is sourced from PubChem (CID 91713124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).