(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C16H17NO6 — CID 86702797

IUPAC(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)O)[C@@H]2CC[C@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO6/c18-14(19)12-10-6-7-11(13(12)15(20)21)17(10)16(22)23-8-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2,(H,18,19)(H,20,21)/t10-,11+,12?,13?
InChIKeyUKACPVHVMCUVBB-MPEURRAXSA-N
MW319.31 g/mol
LogP1.57
Rot. Bonds4

About (1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 86702797) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is (1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID86702797
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)O)[C@@H]2CC[C@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO6/c18-14(19)12-10-6-7-11(13(12)15(20)21)17(10)16(22)23-8-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2,(H,18,19)(H,20,21)/t10-,11+,12?,13?
InChIKeyUKACPVHVMCUVBB-MPEURRAXSA-N
XLogP1.57
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 11797331
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
(3S,6R)-6-cyclobutyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 178194318
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 155894007
7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 118353248
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of (1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 86702797) is (1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for (1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for (1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is O=C(O)C1C(C(=O)O)[C@@H]2CC[C@H]1N2C(=O)OCc1ccccc1.
What is the InChIKey of (1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is UKACPVHVMCUVBB-MPEURRAXSA-N. The full InChI is InChI=1S/C16H17NO6/c18-14(19)12-10-6-7-11(13(12)15(20)21)17(10)16(22)23-8-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2,(H,18,19)(H,20,21)/t10-,11+,12?,13?.
What are the key properties of (1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 319.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 86702797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).