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

C20H25ClN2O3 — CID 51008772

IUPAC(1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H25ClN2O3/c21-16-5-1-13(2-6-16)12-22-7-9-23(10-8-22)19(24)17-14-3-4-15(11-14)18(17)20(25)26/h1-2,5-6,14-15,17-18H,3-4,7-12H2,(H,25,26)/t14-,15-,17+,18+/m0/s1
InChIKeyRTARCSWGSRIDLF-CWLKWCNXSA-N
MW376.88 g/mol
LogP2.73
Rot. Bonds4

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

(1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51008772) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51008772
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name(1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H25ClN2O3/c21-16-5-1-13(2-6-16)12-22-7-9-23(10-8-22)19(24)17-14-3-4-15(11-14)18(17)20(25)26/h1-2,5-6,14-15,17-18H,3-4,7-12H2,(H,25,26)/t14-,15-,17+,18+/m0/s1
InChIKeyRTARCSWGSRIDLF-CWLKWCNXSA-N
XLogP2.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11921997
(1R,2S,3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922394
(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,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98150026
(1S,2S,3R,4S)-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98188215
(1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51012041
4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 45018644
(1R,2S,3S,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557508
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(6-chloro-3-pyridinyl)methanone
CID 26756608
4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1-[(4-chlorophenyl)methyl]piperazin-2-one;hydrochloride
CID 119795936
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119831321

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 51008772) is (1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is RTARCSWGSRIDLF-CWLKWCNXSA-N. The full InChI is InChI=1S/C20H25ClN2O3/c21-16-5-1-13(2-6-16)12-22-7-9-23(10-8-22)19(24)17-14-3-4-15(11-14)18(17)20(25)26/h1-2,5-6,14-15,17-18H,3-4,7-12H2,(H,25,26)/t14-,15-,17+,18+/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 376.88 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51008772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).