(1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid

C18H23NO4 — CID 125454870

IUPAC(1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]2CCCN(C(=O)OCc3ccccc3)[C@H]21
InChIInChI=1S/C18H23NO4/c1-18(2)14(16(20)21)13-9-6-10-19(15(13)18)17(22)23-11-12-7-4-3-5-8-12/h3-5,7-8,13-15H,6,9-11H2,1-2H3,(H,20,21)/t13-,14+,15-/m1/s1
InChIKeyXZJUJUAXYNCBPZ-QLFBSQMISA-N
MW317.38 g/mol
LogP3.14
Rot. Bonds3

About (1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid

(1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid (PubChem CID 125454870) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid
PubChem CID125454870
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]2CCCN(C(=O)OCc3ccccc3)[C@H]21
InChIInChI=1S/C18H23NO4/c1-18(2)14(16(20)21)13-9-6-10-19(15(13)18)17(22)23-11-12-7-4-3-5-8-12/h3-5,7-8,13-15H,6,9-11H2,1-2H3,(H,20,21)/t13-,14+,15-/m1/s1
InChIKeyXZJUJUAXYNCBPZ-QLFBSQMISA-N
XLogP3.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid with MolForge

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Related Compounds

3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
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CID 67770305
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
benzyl (2R,3R)-2-methoxy-3-phenylmethoxypiperidine-1-carboxylate
CID 10498412
benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
CID 177494316
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 125117167
benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid?
The IUPAC name of (1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid (CID 125454870) is (1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid.
What is the SMILES notation for (1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid?
The canonical SMILES for (1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@H]2CCCN(C(=O)OCc3ccccc3)[C@H]21.
What is the InChIKey of (1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid?
The InChIKey is XZJUJUAXYNCBPZ-QLFBSQMISA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2)14(16(20)21)13-9-6-10-19(15(13)18)17(22)23-11-12-7-4-3-5-8-12/h3-5,7-8,13-15H,6,9-11H2,1-2H3,(H,20,21)/t13-,14+,15-/m1/s1.
What are the key properties of (1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid?
(1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid is sourced from PubChem (CID 125454870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).