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

C17H18ClNO4 — CID 8881373

IUPAC(3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C17H18ClNO4/c18-17-8-11-4-12(9-17)7-16(6-11,10-17)15(20)23-14-3-1-2-13(5-14)19(21)22/h1-3,5,11-12H,4,6-10H2/t11-,12+,16?,17?
InChIKeyDYFWYKQSKCJLJE-GKUGFIGPSA-N
MW335.79 g/mol
LogP4.08
Rot. Bonds3

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

(3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 8881373) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is (3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID8881373
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name(3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C17H18ClNO4/c18-17-8-11-4-12(9-17)7-16(6-11,10-17)15(20)23-14-3-1-2-13(5-14)19(21)22/h1-3,5,11-12H,4,6-10H2/t11-,12+,16?,17?
InChIKeyDYFWYKQSKCJLJE-GKUGFIGPSA-N
XLogP4.08
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 54.08
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

(3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 8766053
(4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7900986
(4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2395151
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98220749
(2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98620791
(2-phenylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2370438
(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 98116279
3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid
CID 166021243
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448009
(5S,7R)-3-chloro-N-(3-methoxyphenyl)adamantane-1-carboxamide
CID 7946875
(3-nitrophenyl) 2-amino-2-oxoacetate
CID 91622405
(3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate
CID 2827911

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of (3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate (CID 8881373) is (3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for (3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for (3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate is O=C(Oc1cccc([N+](=O)[O-])c1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is DYFWYKQSKCJLJE-GKUGFIGPSA-N. The full InChI is InChI=1S/C17H18ClNO4/c18-17-8-11-4-12(9-17)7-16(6-11,10-17)15(20)23-14-3-1-2-13(5-14)19(21)22/h1-3,5,11-12H,4,6-10H2/t11-,12+,16?,17?.
What are the key properties of (3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
(3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 335.79 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 8881373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).