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

C18H21NO4 — CID 780067

IUPACmethyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C18H21NO4/c1-23-16(20)18-9-12-6-13(10-18)8-17(7-12,11-18)14-2-4-15(5-3-14)19(21)22/h2-5,12-13H,6-11H2,1H3/t12-,13+,17?,18?
InChIKeyKSJKKZIFUIBWPY-NLKGSNSHSA-N
MW315.37 g/mol
LogP3.61
Rot. Bonds3

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

methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate (PubChem CID 780067) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
PubChem CID780067
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C18H21NO4/c1-23-16(20)18-9-12-6-13(10-18)8-17(7-12,11-18)14-2-4-15(5-3-14)19(21)22/h2-5,12-13H,6-11H2,1H3/t12-,13+,17?,18?
InChIKeyKSJKKZIFUIBWPY-NLKGSNSHSA-N
XLogP3.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.61
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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Related Compounds

(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 6923756
methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 98144150
methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 5229640
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 98423421
1-bromo-3-(4-nitrophenyl)adamantane
CID 2728842
(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 98092473
methyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate
CID 66610191
(5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide
CID 46201205
morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone
CID 98146707
N-hydroxy-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide
CID 71524758

Frequently Asked Questions

What is the IUPAC name of methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate?
The IUPAC name of methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate (CID 780067) is methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate.
What is the SMILES notation for methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate?
The canonical SMILES for methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate is COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2.
What is the InChIKey of methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate?
The InChIKey is KSJKKZIFUIBWPY-NLKGSNSHSA-N. The full InChI is InChI=1S/C18H21NO4/c1-23-16(20)18-9-12-6-13(10-18)8-17(7-12,11-18)14-2-4-15(5-3-14)19(21)22/h2-5,12-13H,6-11H2,1H3/t12-,13+,17?,18?.
What are the key properties of methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate?
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate is sourced from PubChem (CID 780067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).