methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate

C20H24N2O5 — CID 7065665

IUPACmethyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate
SMILESCOC(=O)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24N2O5/c1-27-19(24)17(20-9-12-6-13(10-20)8-14(7-12)11-20)21-18(23)15-2-4-16(5-3-15)22(25)26/h2-5,12-14,17H,6-11H2,1H3,(H,21,23)/t12?,13?,14?,17-,20?/m0/s1
InChIKeyFCDYKXDGKIIWLT-UTNBAMHJSA-N
MW372.42 g/mol
LogP3.08
Rot. Bonds5

About methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate

methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate (PubChem CID 7065665) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate
PubChem CID7065665
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namemethyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate
SMILESCOC(=O)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24N2O5/c1-27-19(24)17(20-9-12-6-13(10-20)8-14(7-12)11-20)21-18(23)15-2-4-16(5-3-15)22(25)26/h2-5,12-14,17H,6-11H2,1H3,(H,21,23)/t12?,13?,14?,17-,20?/m0/s1
InChIKeyFCDYKXDGKIIWLT-UTNBAMHJSA-N
XLogP3.08
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.08
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 (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate
CID 7079957
methyl 2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
CID 4017975
N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
CID 7331710
methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
CID 7065662
methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate
CID 2882583
methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate
CID 44557871
2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid
CID 2834333
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7502158
propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
CID 14150716
methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate
CID 103492630
(2R)-2-(1-adamantyl)-2-[[4-(diethylsulfamoyl)benzoyl]amino]acetic acid
CID 7154543
methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate
CID 7233068

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate?
The IUPAC name of methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate (CID 7065665) is methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate.
What is the SMILES notation for methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate?
The canonical SMILES for methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate is COC(=O)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate?
The InChIKey is FCDYKXDGKIIWLT-UTNBAMHJSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-27-19(24)17(20-9-12-6-13(10-20)8-14(7-12)11-20)21-18(23)15-2-4-16(5-3-15)22(25)26/h2-5,12-14,17H,6-11H2,1H3,(H,21,23)/t12?,13?,14?,17-,20?/m0/s1.
What are the key properties of methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate?
methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate has a molecular weight of 372.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 7065665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).