methyl 3-hydroxy-3-(4-nitrophenyl)-2-[(propan-2-ylamino)methyl]propanoate

C14H20N2O5 — CID 10518027

IUPACmethyl 3-hydroxy-3-(4-nitrophenyl)-2-[(propan-2-ylamino)methyl]propanoate
SMILESCOC(=O)C(CNC(C)C)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O5/c1-9(2)15-8-12(14(18)21-3)13(17)10-4-6-11(7-5-10)16(19)20/h4-7,9,12-13,15,17H,8H2,1-3H3
InChIKeyKBHPMEZLRSTROB-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.42
Rot. Bonds7

About methyl 3-hydroxy-3-(4-nitrophenyl)-2-[(propan-2-ylamino)methyl]propanoate

methyl 3-hydroxy-3-(4-nitrophenyl)-2-[(propan-2-ylamino)methyl]propanoate (PubChem CID 10518027) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 3-hydroxy-3-(4-nitrophenyl)-2-[(propan-2-ylamino)methyl]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-(4-nitrophenyl)-2-[(propan-2-ylamino)methyl]propanoate
PubChem CID10518027
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Namemethyl 3-hydroxy-3-(4-nitrophenyl)-2-[(propan-2-ylamino)methyl]propanoate
SMILESCOC(=O)C(CNC(C)C)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O5/c1-9(2)15-8-12(14(18)21-3)13(17)10-4-6-11(7-5-10)16(19)20/h4-7,9,12-13,15,17H,8H2,1-3H3
InChIKeyKBHPMEZLRSTROB-UHFFFAOYSA-N
XLogP1.42
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-(4-nitrophenyl)-2-[(propan-2-ylamino)methyl]propanoate?
The IUPAC name of methyl 3-hydroxy-3-(4-nitrophenyl)-2-[(propan-2-ylamino)methyl]propanoate (CID 10518027) is methyl 3-hydroxy-3-(4-nitrophenyl)-2-[(propan-2-ylamino)methyl]propanoate.
What is the SMILES notation for methyl 3-hydroxy-3-(4-nitrophenyl)-2-[(propan-2-ylamino)methyl]propanoate?
The canonical SMILES for methyl 3-hydroxy-3-(4-nitrophenyl)-2-[(propan-2-ylamino)methyl]propanoate is COC(=O)C(CNC(C)C)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-hydroxy-3-(4-nitrophenyl)-2-[(propan-2-ylamino)methyl]propanoate?
The InChIKey is KBHPMEZLRSTROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-9(2)15-8-12(14(18)21-3)13(17)10-4-6-11(7-5-10)16(19)20/h4-7,9,12-13,15,17H,8H2,1-3H3.
What are the key properties of methyl 3-hydroxy-3-(4-nitrophenyl)-2-[(propan-2-ylamino)methyl]propanoate?
methyl 3-hydroxy-3-(4-nitrophenyl)-2-[(propan-2-ylamino)methyl]propanoate has a molecular weight of 296.32 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-(4-nitrophenyl)-2-[(propan-2-ylamino)methyl]propanoate is sourced from PubChem (CID 10518027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).