ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride

C11H14Cl2N2O4 — CID 171206368

IUPACethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1ccc(Cl)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H13ClN2O4.ClH/c1-2-18-11(15)6-9(13)7-3-4-8(12)10(5-7)14(16)17;/h3-5,9H,2,6,13H2,1H3;1H/t9-;/m1./s1
InChIKeyPPQBVWCOTFLGFJ-SBSPUUFOSA-N
MW309.15 g/mol
LogP2.62
Rot. Bonds5

About ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride

ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride (PubChem CID 171206368) has the molecular formula C11H14Cl2N2O4 and a molecular weight of 309.15 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
PubChem CID171206368
Molecular FormulaC11H14Cl2N2O4
Molecular Weight309.15 g/mol
Exact Mass308.03
IUPAC Nameethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1ccc(Cl)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H13ClN2O4.ClH/c1-2-18-11(15)6-9(13)7-3-4-8(12)10(5-7)14(16)17;/h3-5,9H,2,6,13H2,1H3;1H/t9-;/m1./s1
InChIKeyPPQBVWCOTFLGFJ-SBSPUUFOSA-N
XLogP2.62
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
CID 171226600
(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171225933
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171241739
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethanamine;hydrochloride
CID 171225891
(1R)-1-(4-chloro-3-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 171225892
ethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate
CID 171211149
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol
CID 171268516
ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate
CID 43618243
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride (CID 171206368) is ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride is CCOC(=O)C[C@@H](N)c1ccc(Cl)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride?
The InChIKey is PPQBVWCOTFLGFJ-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H13ClN2O4.ClH/c1-2-18-11(15)6-9(13)7-3-4-8(12)10(5-7)14(16)17;/h3-5,9H,2,6,13H2,1H3;1H/t9-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride?
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride has a molecular weight of 309.15 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171206368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).