methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate

C13H17ClN2O5 — CID 63991592

IUPACmethyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(COc1cc([N+](=O)[O-])ccc1Cl)NC(C)C
InChIInChI=1S/C13H17ClN2O5/c1-8(2)15-11(13(17)20-3)7-21-12-6-9(16(18)19)4-5-10(12)14/h4-6,8,11,15H,7H2,1-3H3
InChIKeyPTQXIUWFAKWNFM-UHFFFAOYSA-N
MW316.74 g/mol
LogP2.17
Rot. Bonds7

About methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate

methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate (PubChem CID 63991592) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate
PubChem CID63991592
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Namemethyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(COc1cc([N+](=O)[O-])ccc1Cl)NC(C)C
InChIInChI=1S/C13H17ClN2O5/c1-8(2)15-11(13(17)20-3)7-21-12-6-9(16(18)19)4-5-10(12)14/h4-6,8,11,15H,7H2,1-3H3
InChIKeyPTQXIUWFAKWNFM-UHFFFAOYSA-N
XLogP2.17
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.17
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

3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid
CID 63992973
3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
CID 62110632
ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate
CID 63992197
2-(2-chloro-5-nitrophenoxy)-N-propan-2-ylacetamide
CID 79483173
3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide
CID 62100169
2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide
CID 79496401
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate
CID 171206781
ethyl 2-amino-4-(2-chloro-5-nitrophenoxy)butanoate
CID 63990596
methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate
CID 103012255
methyl 2-amino-4-(2-chloro-5-nitrophenoxy)-2-methylbutanoate
CID 63992972
methyl (2R)-2-amino-2-(2-chloro-5-nitrophenyl)acetate;hydrochloride
CID 171226356

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate (CID 63991592) is methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate is COC(=O)C(COc1cc([N+](=O)[O-])ccc1Cl)NC(C)C.
What is the InChIKey of methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate?
The InChIKey is PTQXIUWFAKWNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-8(2)15-11(13(17)20-3)7-21-12-6-9(16(18)19)4-5-10(12)14/h4-6,8,11,15H,7H2,1-3H3.
What are the key properties of methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate?
methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate has a molecular weight of 316.74 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 63991592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).