(1R,2S,4S)-7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid

C19H26NO4+ — CID 90413115

IUPAC(1R,2S,4S)-7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)[C@H]2CC[C@@H]1[C@@H](C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H25NO4/c1-19(2,3)20(18(22)23)14-9-10-16(20)15(11-14)17(21)24-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/p+1/t14-,15-,16+,20?/m0/s1
InChIKeyKWPXAPSBOVBPSC-SBLQEHMUSA-O
MW332.42 g/mol
LogP3.57
Rot. Bonds3

About (1R,2S,4S)-7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid

(1R,2S,4S)-7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid (PubChem CID 90413115) has the molecular formula C19H26NO4+ and a molecular weight of 332.42 g/mol. Its IUPAC name is (1R,2S,4S)-7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S)-7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid
PubChem CID90413115
Molecular FormulaC19H26NO4+
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Name(1R,2S,4S)-7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)[C@H]2CC[C@@H]1[C@@H](C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H25NO4/c1-19(2,3)20(18(22)23)14-9-10-16(20)15(11-14)17(21)24-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/p+1/t14-,15-,16+,20?/m0/s1
InChIKeyKWPXAPSBOVBPSC-SBLQEHMUSA-O
XLogP3.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,3-Pyrrolidinedicarboxylic acid, 4-ethyl-, 1-(phenylmethyl) ester, (3R,4S)-
CID 89439875
Benzyl 3-[acetyl(cyclohexanecarbonyl)amino]-4,4,4-trifluorobutanoate
CID 177699085
Dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate
CID 14122096
Diethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate
CID 122214313
Benzyl 2-(3-oxo-3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 124121383
benzyl (2R,3S)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 54150757
(3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284571
(3R,5R)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284611
5-(Fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67033620
1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 67034734
benzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 67628425
(3R,4R)-2-ethyl-4-(fluoromethyl)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 68861815

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid?
The IUPAC name of (1R,2S,4S)-7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid (CID 90413115) is (1R,2S,4S)-7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid.
What is the SMILES notation for (1R,2S,4S)-7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid?
The canonical SMILES for (1R,2S,4S)-7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid is CC(C)(C)[N+]1(C(=O)O)[C@H]2CC[C@@H]1[C@@H](C(=O)OCc1ccccc1)C2.
What is the InChIKey of (1R,2S,4S)-7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid?
The InChIKey is KWPXAPSBOVBPSC-SBLQEHMUSA-O. The full InChI is InChI=1S/C19H25NO4/c1-19(2,3)20(18(22)23)14-9-10-16(20)15(11-14)17(21)24-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/p+1/t14-,15-,16+,20?/m0/s1.
What are the key properties of (1R,2S,4S)-7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid?
(1R,2S,4S)-7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid has a molecular weight of 332.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid is sourced from PubChem (CID 90413115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).