methyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate

C10H17ClFNO3 — CID 166334711

IUPACmethyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)C(F)Cl
InChIInChI=1S/C10H17ClFNO3/c1-7(2)6-13(10(15)9(11)12)5-4-8(14)16-3/h7,9H,4-6H2,1-3H3
InChIKeyACUNBKJNBKTCEA-UHFFFAOYSA-N
MW253.70 g/mol
LogP1.57
Rot. Bonds6

About methyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate

methyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate (PubChem CID 166334711) has the molecular formula C10H17ClFNO3 and a molecular weight of 253.70 g/mol. Its IUPAC name is methyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate
PubChem CID166334711
Molecular FormulaC10H17ClFNO3
Molecular Weight253.70 g/mol
Exact Mass253.09
IUPAC Namemethyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)C(F)Cl
InChIInChI=1S/C10H17ClFNO3/c1-7(2)6-13(10(15)9(11)12)5-4-8(14)16-3/h7,9H,4-6H2,1-3H3
InChIKeyACUNBKJNBKTCEA-UHFFFAOYSA-N
XLogP1.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(2R)-2-amino-3-methylbutanoyl]-(2-methylpropyl)amino]propanoate
CID 79012450
methyl 3-[2-methylpropyl(2,2,3,3-tetrafluoropropanoyl)amino]propanoate
CID 103733048
methyl 3-[2-(aminomethyl)butanoyl-(2-methylpropyl)amino]propanoate
CID 65227049
methyl 3-[2-(aminomethyl)pentanoyl-(2-methylpropyl)amino]propanoate
CID 65227098
methyl 3-[4-hydroxybutanoyl(2-methylpropyl)amino]propanoate
CID 79203299
methyl 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62010902
methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 54875687
methyl 3-[2-chloropropanoyl(2-methoxyethyl)amino]propanoate
CID 115534206
methyl 3-[benzoyl(2-methylpropyl)amino]propanoate
CID 60860018
cis-(1S,2R)-2-[(3-methoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93378828
methyl 3-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)-(2-methylpropyl)amino]propanoate
CID 80625299
methyl 3-[3,3-diphenylpropanoyl(2-methylpropyl)amino]propanoate
CID 52663836

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate (CID 166334711) is methyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)C(F)Cl.
What is the InChIKey of methyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate?
The InChIKey is ACUNBKJNBKTCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClFNO3/c1-7(2)6-13(10(15)9(11)12)5-4-8(14)16-3/h7,9H,4-6H2,1-3H3.
What are the key properties of methyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate?
methyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate has a molecular weight of 253.70 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 166334711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).