[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

C21H26N2O7 — CID 8947098

IUPAC[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N2O7/c1-12(18(24)22-16-4-3-15(29-2)6-17(16)23(27)28)30-19(25)20-7-13-5-14(8-20)10-21(26,9-13)11-20/h3-4,6,12-14,26H,5,7-11H2,1-2H3,(H,22,24)/t12-,13-,14+,20?,21?/m0/s1
InChIKeyKQEGJZQHHIPCID-OJSIAMRESA-N
MW418.45 g/mol
LogP2.80
Rot. Bonds6

About [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 8947098) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID8947098
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N2O7/c1-12(18(24)22-16-4-3-15(29-2)6-17(16)23(27)28)30-19(25)20-7-13-5-14(8-20)10-21(26,9-13)11-20/h3-4,6,12-14,26H,5,7-11H2,1-2H3,(H,22,24)/t12-,13-,14+,20?,21?/m0/s1
InChIKeyKQEGJZQHHIPCID-OJSIAMRESA-N
XLogP2.80
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate with MolForge

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Related Compounds

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448009
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999476
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738589
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954397
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728266
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416642
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate
CID 46621235
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 46619075
(2R)-N-(4-methoxy-2-nitrophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941065
(2R)-2-(3-bromophenoxy)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 7090808

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 8947098) is [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is COc1ccc(NC(=O)[C@H](C)OC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is KQEGJZQHHIPCID-OJSIAMRESA-N. The full InChI is InChI=1S/C21H26N2O7/c1-12(18(24)22-16-4-3-15(29-2)6-17(16)23(27)28)30-19(25)20-7-13-5-14(8-20)10-21(26,9-13)11-20/h3-4,6,12-14,26H,5,7-11H2,1-2H3,(H,22,24)/t12-,13-,14+,20?,21?/m0/s1.
What are the key properties of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 8947098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).