(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate

C17H18NO4- — CID 6923756

IUPAC(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
SMILESO=C([O-])C12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C17H19NO4/c19-15(20)17-8-11-5-12(9-17)7-16(6-11,10-17)13-1-3-14(4-2-13)18(21)22/h1-4,11-12H,5-10H2,(H,19,20)/p-1/t11-,12+,16?,17?
InChIKeyJGYFFTQRRDPOIR-GKUGFIGPSA-M
MW300.33 g/mol
LogP2.18
Rot. Bonds3

About (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate

(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate (PubChem CID 6923756) has the molecular formula C17H18NO4- and a molecular weight of 300.33 g/mol. Its IUPAC name is (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate.

Molecular Properties

Compound Name(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
PubChem CID6923756
Molecular FormulaC17H18NO4-
Molecular Weight300.33 g/mol
Exact Mass300.12
IUPAC Name(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
SMILESO=C([O-])C12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C17H19NO4/c19-15(20)17-8-11-5-12(9-17)7-16(6-11,10-17)13-1-3-14(4-2-13)18(21)22/h1-4,11-12H,5-10H2,(H,19,20)/p-1/t11-,12+,16?,17?
InChIKeyJGYFFTQRRDPOIR-GKUGFIGPSA-M
XLogP2.18
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate?
The IUPAC name of (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate (CID 6923756) is (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate.
What is the SMILES notation for (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate?
The canonical SMILES for (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate is O=C([O-])C12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2.
What is the InChIKey of (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate?
The InChIKey is JGYFFTQRRDPOIR-GKUGFIGPSA-M. The full InChI is InChI=1S/C17H19NO4/c19-15(20)17-8-11-5-12(9-17)7-16(6-11,10-17)13-1-3-14(4-2-13)18(21)22/h1-4,11-12H,5-10H2,(H,19,20)/p-1/t11-,12+,16?,17?.
What are the key properties of (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate?
(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate has a molecular weight of 300.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate is sourced from PubChem (CID 6923756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).