2-(butanoylamino)ethyl N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamate

C12H18N2O6 — CID 170027940

IUPAC2-(butanoylamino)ethyl N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamate
SMILESCCCC(=O)NCCOC(=O)NCc1oc(=O)oc1C
InChIInChI=1S/C12H18N2O6/c1-3-4-10(15)13-5-6-18-11(16)14-7-9-8(2)19-12(17)20-9/h3-7H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyKSCOBRWXYVYJHK-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.68
Rot. Bonds7

About 2-(butanoylamino)ethyl N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamate

2-(butanoylamino)ethyl N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamate (PubChem CID 170027940) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-(butanoylamino)ethyl N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamate.

Molecular Properties

Compound Name2-(butanoylamino)ethyl N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamate
PubChem CID170027940
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name2-(butanoylamino)ethyl N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamate
SMILESCCCC(=O)NCCOC(=O)NCc1oc(=O)oc1C
InChIInChI=1S/C12H18N2O6/c1-3-4-10(15)13-5-6-18-11(16)14-7-9-8(2)19-12(17)20-9/h3-7H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyKSCOBRWXYVYJHK-UHFFFAOYSA-N
XLogP0.68
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylcarbamoylamino]ethyl]propanamide
CID 170029952
4-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]ethylamino]-4-oxobutanoic acid
CID 123933950
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-methylcarbamate
CID 70670865
N-[2-[2-[3-(2-aminoethoxy)propanoylamino]ethoxy]ethyl]butanamide
CID 168852472
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl pentanoate
CID 59107308
ethyl 2-[2-(hexadecanoylamino)ethoxycarbonylamino]acetate
CID 22560977
N-[2-(2-propoxyethoxy)ethyl]butanamide
CID 88853938
N-[3-(2-methoxyethylamino)-3-oxopropyl]butanamide
CID 115590611
butyl N-[2-(pentanoylamino)ethyl]carbamate
CID 108573829
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
2-[[5-[2-(methylcarbamoyloxy)ethylamino]-5-oxopentanoyl]amino]ethyl N-methylcarbamate
CID 20736983
2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen
CID 142436120

Frequently Asked Questions

What is the IUPAC name of 2-(butanoylamino)ethyl N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamate?
The IUPAC name of 2-(butanoylamino)ethyl N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamate (CID 170027940) is 2-(butanoylamino)ethyl N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamate.
What is the SMILES notation for 2-(butanoylamino)ethyl N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamate?
The canonical SMILES for 2-(butanoylamino)ethyl N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamate is CCCC(=O)NCCOC(=O)NCc1oc(=O)oc1C.
What is the InChIKey of 2-(butanoylamino)ethyl N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamate?
The InChIKey is KSCOBRWXYVYJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-3-4-10(15)13-5-6-18-11(16)14-7-9-8(2)19-12(17)20-9/h3-7H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of 2-(butanoylamino)ethyl N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamate?
2-(butanoylamino)ethyl N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamate has a molecular weight of 286.28 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butanoylamino)ethyl N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamate is sourced from PubChem (CID 170027940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).