(4-carbamoyl-2-nitrophenyl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate

C19H22N2O6 — CID 98284254

IUPAC(4-carbamoyl-2-nitrophenyl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESNC(=O)c1ccc(COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O6/c20-16(22)13-1-2-14(15(4-13)21(25)26)9-27-17(23)18-5-11-3-12(6-18)8-19(24,7-11)10-18/h1-2,4,11-12,24H,3,5-10H2,(H2,20,22)/t11-,12-,18?,19?/m1/s1
InChIKeyOJCWFRNZTPJACI-TYGXQLQZSA-N
MW374.39 g/mol
LogP2.07
Rot. Bonds5

About (4-carbamoyl-2-nitrophenyl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate

(4-carbamoyl-2-nitrophenyl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 98284254) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is (4-carbamoyl-2-nitrophenyl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(4-carbamoyl-2-nitrophenyl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID98284254
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name(4-carbamoyl-2-nitrophenyl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESNC(=O)c1ccc(COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O6/c20-16(22)13-1-2-14(15(4-13)21(25)26)9-27-17(23)18-5-11-3-12(6-18)8-19(24,7-11)10-18/h1-2,4,11-12,24H,3,5-10H2,(H2,20,22)/t11-,12-,18?,19?/m1/s1
InChIKeyOJCWFRNZTPJACI-TYGXQLQZSA-N
XLogP2.07
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458966
[2-(4-carbamoylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3894790
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458807
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-ethyl-3-nitrobenzamide
CID 57169483
(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate
CID 5006139
(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate
CID 42922242
(4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate
CID 27314123
(7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 3491815
(4-carbamoyl-2-nitrophenyl)methyl 4-butylcyclohexane-1-carboxylate
CID 24526792
(4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 27313710
(3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 98294199

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate (CID 98284254) is (4-carbamoyl-2-nitrophenyl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for (4-carbamoyl-2-nitrophenyl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for (4-carbamoyl-2-nitrophenyl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate is NC(=O)c1ccc(COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c([N+](=O)[O-])c1.
What is the InChIKey of (4-carbamoyl-2-nitrophenyl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is OJCWFRNZTPJACI-TYGXQLQZSA-N. The full InChI is InChI=1S/C19H22N2O6/c20-16(22)13-1-2-14(15(4-13)21(25)26)9-27-17(23)18-5-11-3-12(6-18)8-19(24,7-11)10-18/h1-2,4,11-12,24H,3,5-10H2,(H2,20,22)/t11-,12-,18?,19?/m1/s1.
What are the key properties of (4-carbamoyl-2-nitrophenyl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate?
(4-carbamoyl-2-nitrophenyl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2-nitrophenyl)methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 98284254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).