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

C24H25NO4 — CID 98423421

IUPACbenzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate
SMILESO=C(OCc1ccccc1)C12C[C@H]3C[C@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C24H25NO4/c26-22(29-15-17-4-2-1-3-5-17)24-13-18-10-19(14-24)12-23(11-18,16-24)20-6-8-21(9-7-20)25(27)28/h1-9,18-19H,10-16H2/t18-,19-,23?,24?/m0/s1
InChIKeyJMRRKJLYZYJXPN-AYJAPBJVSA-N
MW391.47 g/mol
LogP5.18
Rot. Bonds5

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

benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate (PubChem CID 98423421) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate
PubChem CID98423421
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Namebenzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate
SMILESO=C(OCc1ccccc1)C12C[C@H]3C[C@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C24H25NO4/c26-22(29-15-17-4-2-1-3-5-17)24-13-18-10-19(14-24)12-23(11-18,16-24)20-6-8-21(9-7-20)25(27)28/h1-9,18-19H,10-16H2/t18-,19-,23?,24?/m0/s1
InChIKeyJMRRKJLYZYJXPN-AYJAPBJVSA-N
XLogP5.18
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.18
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

methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067
(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 6923756
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate
CID 4213722
(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
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
(5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide
CID 7232433
[2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate
CID 4841269
(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 98092473
1-bromo-3-(4-nitrophenyl)adamantane
CID 2728842
(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

Frequently Asked Questions

What is the IUPAC name of benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate?
The IUPAC name of benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate (CID 98423421) is benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate.
What is the SMILES notation for benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate?
The canonical SMILES for benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate is O=C(OCc1ccccc1)C12C[C@H]3C[C@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2.
What is the InChIKey of benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate?
The InChIKey is JMRRKJLYZYJXPN-AYJAPBJVSA-N. The full InChI is InChI=1S/C24H25NO4/c26-22(29-15-17-4-2-1-3-5-17)24-13-18-10-19(14-24)12-23(11-18,16-24)20-6-8-21(9-7-20)25(27)28/h1-9,18-19H,10-16H2/t18-,19-,23?,24?/m0/s1.
What are the key properties of benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate?
benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate is sourced from PubChem (CID 98423421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).