CID 10500453

C18H24FeN2O4+2 — CID 10500453

IUPAC—
SMILESCOC(=O)C[C@@H](N)[C]1[CH][CH][CH][CH]1.COC(=O)C[C@@H](N)[C]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/2C9H12NO2.Fe/c2*1-12-9(11)6-8(10)7-4-2-3-5-7;/h2*2-5,8H,6,10H2,1H3;/q;;+2/t2*8-;/m11./s1
InChIKeyNZJCCLBAFMMHMG-GGTCEIRZSA-N
MW388.25 g/mol
LogP0.56
Rot. Bonds6

About CID 10500453

CID 10500453 (PubChem CID 10500453) has the molecular formula C18H24FeN2O4+2 and a molecular weight of 388.25 g/mol.

Molecular Properties

Compound NameCID 10500453
PubChem CID10500453
Molecular FormulaC18H24FeN2O4+2
Molecular Weight388.25 g/mol
Exact Mass388.11
IUPAC Name—
SMILESCOC(=O)C[C@@H](N)[C]1[CH][CH][CH][CH]1.COC(=O)C[C@@H](N)[C]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/2C9H12NO2.Fe/c2*1-12-9(11)6-8(10)7-4-2-3-5-7;/h2*2-5,8H,6,10H2,1H3;/q;;+2/t2*8-;/m11./s1
InChIKeyNZJCCLBAFMMHMG-GGTCEIRZSA-N
XLogP0.56
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)propanoate;hydrochloride
CID 171251668
methyl (3S)-3-amino-3-(3,5-dibromophenyl)propanoate;hydrochloride
CID 171244280
methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride
CID 171158674
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3R)-3-amino-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride
CID 171246661
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
methyl 3-amino-3-(4-methylthiophen-2-yl)propanoate
CID 57362735
methyl 3-amino-3-pyrimidin-5-ylpropanoate
CID 162342005
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248754
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652

Frequently Asked Questions

What is the IUPAC name of CID 10500453?
The IUPAC name of CID 10500453 (CID 10500453) is not available.
What is the SMILES notation for CID 10500453?
The canonical SMILES for CID 10500453 is COC(=O)C[C@@H](N)[C]1[CH][CH][CH][CH]1.COC(=O)C[C@@H](N)[C]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10500453?
The InChIKey is NZJCCLBAFMMHMG-GGTCEIRZSA-N. The full InChI is InChI=1S/2C9H12NO2.Fe/c2*1-12-9(11)6-8(10)7-4-2-3-5-7;/h2*2-5,8H,6,10H2,1H3;/q;;+2/t2*8-;/m11./s1.
What are the key properties of CID 10500453?
CID 10500453 has a molecular weight of 388.25 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10500453 is sourced from PubChem (CID 10500453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).