(1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C16H20N2O3 — CID 129379681

IUPAC(1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)N1[C@H]2CC[C@H]1[C@H](C(=O)O)C2
InChIInChI=1S/C16H20N2O3/c1-17(10-11-5-3-2-4-6-11)16(21)18-12-7-8-14(18)13(9-12)15(19)20/h2-6,12-14H,7-10H2,1H3,(H,19,20)/t12-,13+,14-/m0/s1
InChIKeyXYKZWBWMZAMKEB-MJBXVCDLSA-N
MW288.35 g/mol
LogP2.18
Rot. Bonds3

About (1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 129379681) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID129379681
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)N1[C@H]2CC[C@H]1[C@H](C(=O)O)C2
InChIInChI=1S/C16H20N2O3/c1-17(10-11-5-3-2-4-6-11)16(21)18-12-7-8-14(18)13(9-12)15(19)20/h2-6,12-14H,7-10H2,1H3,(H,19,20)/t12-,13+,14-/m0/s1
InChIKeyXYKZWBWMZAMKEB-MJBXVCDLSA-N
XLogP2.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 70607420
1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030695
1-[benzyl(methyl)carbamoyl]piperidine-2-carboxylic acid
CID 61186390
[(2R)-2-[benzyl(methyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-methylfuran-3-yl)methanone
CID 131646929
N-benzyl-2-(3,5-dimethylpiperazin-1-yl)-N-methylacetamide
CID 63873691
7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 118353248
(2R)-2-[benzyl(methyl)amino]-N-(2-methylphenyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide
CID 131655507
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 154743025
1-N,2-N-bis[2-[benzyl(methyl)amino]-2-oxoethyl]cyclopropane-1,2-dicarboxamide
CID 166187022
N-benzyl-N-methyl-2-(4-methylpiperidin-1-yl)propanamide
CID 134062840
N-benzyl-N-methyl-2-(3-methylpiperidin-1-yl)acetamide
CID 108997429

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 129379681) is (1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CN(Cc1ccccc1)C(=O)N1[C@H]2CC[C@H]1[C@H](C(=O)O)C2.
What is the InChIKey of (1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XYKZWBWMZAMKEB-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-17(10-11-5-3-2-4-6-11)16(21)18-12-7-8-14(18)13(9-12)15(19)20/h2-6,12-14H,7-10H2,1H3,(H,19,20)/t12-,13+,14-/m0/s1.
What are the key properties of (1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-7-[benzyl(methyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 129379681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).