(1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C20H26N2O4 — CID 59351961

IUPAC(1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)C1C(C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H26N2O4/c23-19(17-15-6-7-16(26-15)18(17)20(24)25)21-14-8-10-22(11-9-14)12-13-4-2-1-3-5-13/h1-5,14-18H,6-12H2,(H,21,23)(H,24,25)/t15-,16+,17?,18?/m0/s1
InChIKeyLFUMZKKAASTDKE-KNXWPPODSA-N
MW358.44 g/mol
LogP1.65
Rot. Bonds5

About (1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 59351961) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID59351961
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)C1C(C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H26N2O4/c23-19(17-15-6-7-16(26-15)18(17)20(24)25)21-14-8-10-22(11-9-14)12-13-4-2-1-3-5-13/h1-5,14-18H,6-12H2,(H,21,23)(H,24,25)/t15-,16+,17?,18?/m0/s1
InChIKeyLFUMZKKAASTDKE-KNXWPPODSA-N
XLogP1.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
(1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27449785
N-(1-benzylpiperidin-4-yl)-2,2-dichlorocyclopropane-1-carboxamide
CID 24654457
1-benzyl-N-cyclopentylpiperidine-4-carboxamide
CID 2186968
1-acetyl-N-(1-benzylpiperidin-4-yl)piperidine-4-carboxamide
CID 108804424
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99642307
(1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98119148
N-(1-benzylpiperidin-4-yl)morpholine-2-carboxamide
CID 119827619
(3S)-N-(1-benzylpiperidin-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 42234773
(2S,3aS,7aS)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366737
N-(1-benzylpiperidin-4-yl)-1-(5-phenylpyrimidin-2-yl)piperidine-4-carboxamide
CID 53010355
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)propanamide
CID 770488

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 59351961) is (1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(NC1CCN(Cc2ccccc2)CC1)C1C(C(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LFUMZKKAASTDKE-KNXWPPODSA-N. The full InChI is InChI=1S/C20H26N2O4/c23-19(17-15-6-7-16(26-15)18(17)20(24)25)21-14-8-10-22(11-9-14)12-13-4-2-1-3-5-13/h1-5,14-18H,6-12H2,(H,21,23)(H,24,25)/t15-,16+,17?,18?/m0/s1.
What are the key properties of (1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-[(1-benzylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 59351961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).