methyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate

C14H18N2O5 — CID 70239627

IUPACmethyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate
SMILESCOC(=O)C(N)(Cc1cc([N+](=O)[O-])ccc1OC)C1CC1
InChIInChI=1S/C14H18N2O5/c1-20-12-6-5-11(16(18)19)7-9(12)8-14(15,10-3-4-10)13(17)21-2/h5-7,10H,3-4,8,15H2,1-2H3
InChIKeyNIXQHDVZIJOQHJ-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.43
Rot. Bonds6

About methyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate

methyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate (PubChem CID 70239627) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate
PubChem CID70239627
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate
SMILESCOC(=O)C(N)(Cc1cc([N+](=O)[O-])ccc1OC)C1CC1
InChIInChI=1S/C14H18N2O5/c1-20-12-6-5-11(16(18)19)7-9(12)8-14(15,10-3-4-10)13(17)21-2/h5-7,10H,3-4,8,15H2,1-2H3
InChIKeyNIXQHDVZIJOQHJ-UHFFFAOYSA-N
XLogP1.43
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.43
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-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate
CID 102639117
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565
2-[(2-methoxy-5-nitrophenyl)methylamino]propanamide
CID 43329475
methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-methoxy-5-methylphenyl)propanoate
CID 106489483
1-cyclopentyl-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 115648605

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate?
The IUPAC name of methyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate (CID 70239627) is methyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate is COC(=O)C(N)(Cc1cc([N+](=O)[O-])ccc1OC)C1CC1.
What is the InChIKey of methyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate?
The InChIKey is NIXQHDVZIJOQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-20-12-6-5-11(16(18)19)7-9(12)8-14(15,10-3-4-10)13(17)21-2/h5-7,10H,3-4,8,15H2,1-2H3.
What are the key properties of methyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate?
methyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate has a molecular weight of 294.31 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-cyclopropyl-3-(2-methoxy-5-nitrophenyl)propanoate is sourced from PubChem (CID 70239627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).