ethyl N-[4-(2-chloroacetyl)-4-methyloxolan-3-yl]carbamate

C10H16ClNO4 — CID 104701145

IUPACethyl N-[4-(2-chloroacetyl)-4-methyloxolan-3-yl]carbamate
SMILESCCOC(=O)NC1COCC1(C)C(=O)CCl
InChIInChI=1S/C10H16ClNO4/c1-3-16-9(14)12-7-5-15-6-10(7,2)8(13)4-11/h7H,3-6H2,1-2H3,(H,12,14)
InChIKeyYBJQENBQAGRVRJ-UHFFFAOYSA-N
MW249.69 g/mol
LogP0.95
Rot. Bonds4

About ethyl N-[4-(2-chloroacetyl)-4-methyloxolan-3-yl]carbamate

ethyl N-[4-(2-chloroacetyl)-4-methyloxolan-3-yl]carbamate (PubChem CID 104701145) has the molecular formula C10H16ClNO4 and a molecular weight of 249.69 g/mol. Its IUPAC name is ethyl N-[4-(2-chloroacetyl)-4-methyloxolan-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(2-chloroacetyl)-4-methyloxolan-3-yl]carbamate
PubChem CID104701145
Molecular FormulaC10H16ClNO4
Molecular Weight249.69 g/mol
Exact Mass249.08
IUPAC Nameethyl N-[4-(2-chloroacetyl)-4-methyloxolan-3-yl]carbamate
SMILESCCOC(=O)NC1COCC1(C)C(=O)CCl
InChIInChI=1S/C10H16ClNO4/c1-3-16-9(14)12-7-5-15-6-10(7,2)8(13)4-11/h7H,3-6H2,1-2H3,(H,12,14)
InChIKeyYBJQENBQAGRVRJ-UHFFFAOYSA-N
XLogP0.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(3R,4S)-4-hydroxyoxolan-3-yl]carbamate
CID 130751480
ethyl N-(1,3-dioxan-5-yl)carbamate
CID 67075992
ethyl N-(3-amino-2,2-dimethylcyclobutyl)carbamate
CID 114632504
ethyl 4-amino-3-methyloxolane-3-carboxylate
CID 66250331
ethyl N-(2,2-dimethylthietan-3-yl)carbamate
CID 130725515
4-(butanoylamino)-3-methyloxolane-3-carboxylic acid
CID 66255086
4-acetamido-3-methyloxolane-3-carboxylic acid
CID 66256805
4-(cyclopropanecarbonylamino)-3-methyloxolane-3-carboxylic acid
CID 66255483
3-methyl-4-(oxolane-3-carbonylamino)oxolane-3-carboxylic acid
CID 66256802
ethyl N-(4-hydroxy-4-methylcyclohexyl)carbamate
CID 22273026
4-[(2-cyclopentylacetyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256630
4-[(3-amino-2-methylpropanoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66249531

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(2-chloroacetyl)-4-methyloxolan-3-yl]carbamate?
The IUPAC name of ethyl N-[4-(2-chloroacetyl)-4-methyloxolan-3-yl]carbamate (CID 104701145) is ethyl N-[4-(2-chloroacetyl)-4-methyloxolan-3-yl]carbamate.
What is the SMILES notation for ethyl N-[4-(2-chloroacetyl)-4-methyloxolan-3-yl]carbamate?
The canonical SMILES for ethyl N-[4-(2-chloroacetyl)-4-methyloxolan-3-yl]carbamate is CCOC(=O)NC1COCC1(C)C(=O)CCl.
What is the InChIKey of ethyl N-[4-(2-chloroacetyl)-4-methyloxolan-3-yl]carbamate?
The InChIKey is YBJQENBQAGRVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO4/c1-3-16-9(14)12-7-5-15-6-10(7,2)8(13)4-11/h7H,3-6H2,1-2H3,(H,12,14).
What are the key properties of ethyl N-[4-(2-chloroacetyl)-4-methyloxolan-3-yl]carbamate?
ethyl N-[4-(2-chloroacetyl)-4-methyloxolan-3-yl]carbamate has a molecular weight of 249.69 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(2-chloroacetyl)-4-methyloxolan-3-yl]carbamate is sourced from PubChem (CID 104701145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).