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

C17H18BrNO4 — CID 7900986

IUPAC(4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C17H18BrNO4/c18-17-8-11-5-12(9-17)7-16(6-11,10-17)15(20)23-14-3-1-13(2-4-14)19(21)22/h1-4,11-12H,5-10H2/t11-,12+,16?,17?
InChIKeyITHXUOBWQFFVBJ-GKUGFIGPSA-N
MW380.24 g/mol
LogP4.23
Rot. Bonds3

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

(4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 7900986) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is (4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
PubChem CID7900986
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name(4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C17H18BrNO4/c18-17-8-11-5-12(9-17)7-16(6-11,10-17)15(20)23-14-3-1-13(2-4-14)19(21)22/h1-4,11-12H,5-10H2/t11-,12+,16?,17?
InChIKeyITHXUOBWQFFVBJ-GKUGFIGPSA-N
XLogP4.23
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7741448
(4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7956909
1-bromo-3-(4-nitrophenyl)adamantane
CID 2728842
(3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 8881373
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067
(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 98116279
bis(4-nitrophenyl) cubane-1,4-dicarboxylate
CID 10670458
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 5145434
(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 6923756
[4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium
CID 164747400
methyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate
CID 66610191
benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 98423421

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of (4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate (CID 7900986) is (4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of (4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is ITHXUOBWQFFVBJ-GKUGFIGPSA-N. The full InChI is InChI=1S/C17H18BrNO4/c18-17-8-11-5-12(9-17)7-16(6-11,10-17)15(20)23-14-3-1-13(2-4-14)19(21)22/h1-4,11-12H,5-10H2/t11-,12+,16?,17?.
What are the key properties of (4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate?
(4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 380.24 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 7900986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).