(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C21H28N2O4 — CID 98150026

IUPAC(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cccc(CN2CCN(C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)CC2)c1
InChIInChI=1S/C21H28N2O4/c1-27-17-4-2-3-14(11-17)13-22-7-9-23(10-8-22)20(24)18-15-5-6-16(12-15)19(18)21(25)26/h2-4,11,15-16,18-19H,5-10,12-13H2,1H3,(H,25,26)/t15-,16-,18+,19-/m0/s1
InChIKeyUQXFHCWYCVWNPN-DKKFBQAASA-N
MW372.47 g/mol
LogP2.09
Rot. Bonds5

About (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98150026) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98150026
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cccc(CN2CCN(C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)CC2)c1
InChIInChI=1S/C21H28N2O4/c1-27-17-4-2-3-14(11-17)13-22-7-9-23(10-8-22)20(24)18-15-5-6-16(12-15)19(18)21(25)26/h2-4,11,15-16,18-19H,5-10,12-13H2,1H3,(H,25,26)/t15-,16-,18+,19-/m0/s1
InChIKeyUQXFHCWYCVWNPN-DKKFBQAASA-N
XLogP2.09
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379074
(1S,2S,3S,4R)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27519473
(1S,2S,3R,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11921997
(1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51008772
(4-ethylpiperazin-1-yl)-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 795804
(1R,2S,3R,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557858
(1S,2S,3R,4R)-3-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51683581
(1S,2S,3R,4S)-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98188215
4-[(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 133119416
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
[2-(4-chlorophenyl)cyclopropyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297403
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 165435270

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 98150026) is (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is COc1cccc(CN2CCN(C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C(=O)O)CC2)c1.
What is the InChIKey of (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UQXFHCWYCVWNPN-DKKFBQAASA-N. The full InChI is InChI=1S/C21H28N2O4/c1-27-17-4-2-3-14(11-17)13-22-7-9-23(10-8-22)20(24)18-15-5-6-16(12-15)19(18)21(25)26/h2-4,11,15-16,18-19H,5-10,12-13H2,1H3,(H,25,26)/t15-,16-,18+,19-/m0/s1.
What are the key properties of (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98150026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).