methyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate

C14H18N2O4 — CID 103096992

IUPACmethyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate
SMILESCOC(=O)C(NCc1cccc([N+](=O)[O-])c1C)C1CC1
InChIInChI=1S/C14H18N2O4/c1-9-11(4-3-5-12(9)16(18)19)8-15-13(10-6-7-10)14(17)20-2/h3-5,10,13,15H,6-8H2,1-2H3
InChIKeyDQXZYECXYNLBCE-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.94
Rot. Bonds6

About methyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate

methyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate (PubChem CID 103096992) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate
PubChem CID103096992
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate
SMILESCOC(=O)C(NCc1cccc([N+](=O)[O-])c1C)C1CC1
InChIInChI=1S/C14H18N2O4/c1-9-11(4-3-5-12(9)16(18)19)8-15-13(10-6-7-10)14(17)20-2/h3-5,10,13,15H,6-8H2,1-2H3
InChIKeyDQXZYECXYNLBCE-UHFFFAOYSA-N
XLogP1.94
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.94
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

methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate
CID 103114865
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720
1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 62406103
(1R)-1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81385412
2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350116
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103109301
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 103114742
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate?
The IUPAC name of methyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate (CID 103096992) is methyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate.
What is the SMILES notation for methyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate?
The canonical SMILES for methyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate is COC(=O)C(NCc1cccc([N+](=O)[O-])c1C)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate?
The InChIKey is DQXZYECXYNLBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-11(4-3-5-12(9)16(18)19)8-15-13(10-6-7-10)14(17)20-2/h3-5,10,13,15H,6-8H2,1-2H3.
What are the key properties of methyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate?
methyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate has a molecular weight of 278.31 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate is sourced from PubChem (CID 103096992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).