(2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

C19H22ClN3O3 — CID 97207767

IUPAC(2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
SMILESCOc1ccc(Cl)cc1[C@H](C(=O)O)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C19H22ClN3O3/c1-26-17-5-4-15(20)11-16(17)18(19(24)25)23-9-7-22(8-10-23)13-14-3-2-6-21-12-14/h2-6,11-12,18H,7-10,13H2,1H3,(H,24,25)/t18-/m1/s1
InChIKeyMINHAVXZFDAGOP-GOSISDBHSA-N
MW375.86 g/mol
LogP2.69
Rot. Bonds6

About (2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

(2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid (PubChem CID 97207767) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is (2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
PubChem CID97207767
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name(2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
SMILESCOc1ccc(Cl)cc1[C@H](C(=O)O)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C19H22ClN3O3/c1-26-17-5-4-15(20)11-16(17)18(19(24)25)23-9-7-22(8-10-23)13-14-3-2-6-21-12-14/h2-6,11-12,18H,7-10,13H2,1H3,(H,24,25)/t18-/m1/s1
InChIKeyMINHAVXZFDAGOP-GOSISDBHSA-N
XLogP2.69
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-fluoro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72932556
(2S)-2-(5-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29134812
(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 39047640
(2R)-2-(2-methylsulfanylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97193072
N-(5-chloro-2-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108510
(2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97204701
2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72889179
3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495264
(2S)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97199080
3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51718775
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
(2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97210143

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid (CID 97207767) is (2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid is COc1ccc(Cl)cc1[C@H](C(=O)O)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of (2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid?
The InChIKey is MINHAVXZFDAGOP-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-26-17-5-4-15(20)11-16(17)18(19(24)25)23-9-7-22(8-10-23)13-14-3-2-6-21-12-14/h2-6,11-12,18H,7-10,13H2,1H3,(H,24,25)/t18-/m1/s1.
What are the key properties of (2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid?
(2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid has a molecular weight of 375.86 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 97207767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).