methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate

C13H15ClN2O5 — CID 107718375

IUPACmethyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate
SMILESCOC(=O)C(N)(COc1c(Cl)cccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H15ClN2O5/c1-20-12(17)13(15,8-5-6-8)7-21-11-9(14)3-2-4-10(11)16(18)19/h2-4,8H,5-7,15H2,1H3
InChIKeyNCVJDCOTTJJLIB-UHFFFAOYSA-N
MW314.72 g/mol
LogP1.91
Rot. Bonds6

About methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate

methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate (PubChem CID 107718375) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.72 g/mol. Its IUPAC name is methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate
PubChem CID107718375
Molecular FormulaC13H15ClN2O5
Molecular Weight314.72 g/mol
Exact Mass314.07
IUPAC Namemethyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate
SMILESCOC(=O)C(N)(COc1c(Cl)cccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H15ClN2O5/c1-20-12(17)13(15,8-5-6-8)7-21-11-9(14)3-2-4-10(11)16(18)19/h2-4,8H,5-7,15H2,1H3
InChIKeyNCVJDCOTTJJLIB-UHFFFAOYSA-N
XLogP1.91
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-cyclopropyl-3-(2-fluoro-6-nitrophenoxy)propanoic acid
CID 104832381
3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 107718559
1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 107716495
3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol
CID 103931748
1-(2-chloro-6-nitrophenoxy)propan-2-one
CID 103764387
2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid
CID 107718459
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272
1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606
4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(methylamino)butanamide
CID 107718608
methyl 2-amino-2-cyclopropyl-3-(2-fluorophenoxy)propanoate
CID 63919008
(2R)-2-[(2-chloro-6-nitrophenoxy)methyl]pyrrolidine
CID 107716862
1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 107716500

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate?
The IUPAC name of methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate (CID 107718375) is methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate.
What is the SMILES notation for methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate?
The canonical SMILES for methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate is COC(=O)C(N)(COc1c(Cl)cccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate?
The InChIKey is NCVJDCOTTJJLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-20-12(17)13(15,8-5-6-8)7-21-11-9(14)3-2-4-10(11)16(18)19/h2-4,8H,5-7,15H2,1H3.
What are the key properties of methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate?
methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate has a molecular weight of 314.72 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate is sourced from PubChem (CID 107718375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).