methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate

C21H26N2O5 — CID 5229640

IUPACmethyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C21H26N2O5/c1-13(18(24)28-2)22-19(25)21-10-14-7-15(11-21)9-20(8-14,12-21)16-3-5-17(6-4-16)23(26)27/h3-6,13-15H,7-12H2,1-2H3,(H,22,25)
InChIKeyAQKVNZQPPMGCCU-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.11
Rot. Bonds5

About methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate

methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate (PubChem CID 5229640) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
PubChem CID5229640
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namemethyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C21H26N2O5/c1-13(18(24)28-2)22-19(25)21-10-14-7-15(11-21)9-20(8-14,12-21)16-3-5-17(6-4-16)23(26)27/h3-6,13-15H,7-12H2,1-2H3,(H,22,25)
InChIKeyAQKVNZQPPMGCCU-UHFFFAOYSA-N
XLogP3.11
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate (CID 5229640) is methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate is COC(=O)C(C)NC(=O)C12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2.
What is the InChIKey of methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate?
The InChIKey is AQKVNZQPPMGCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-13(18(24)28-2)22-19(25)21-10-14-7-15(11-21)9-20(8-14,12-21)16-3-5-17(6-4-16)23(26)27/h3-6,13-15H,7-12H2,1-2H3,(H,22,25).
What are the key properties of methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate?
methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate has a molecular weight of 386.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate is sourced from PubChem (CID 5229640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).