(2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid

C20H20Cl2N2O4 — CID 51440407

IUPAC(2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N2O4/c21-16-7-6-15(10-17(16)22)11-23-8-9-24(12-18(23)19(25)26)20(27)28-13-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13H2,(H,25,26)/t18-/m0/s1
InChIKeyVLRPFEOLEKMMQD-SFHVURJKSA-N
MW423.30 g/mol
LogP3.90
Rot. Bonds5

About (2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid

(2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid (PubChem CID 51440407) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is (2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
PubChem CID51440407
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Name(2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N2O4/c21-16-7-6-15(10-17(16)22)11-23-8-9-24(12-18(23)19(25)26)20(27)28-13-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13H2,(H,25,26)/t18-/m0/s1
InChIKeyVLRPFEOLEKMMQD-SFHVURJKSA-N
XLogP3.90
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-benzyl-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440417
(2R)-1-[(4-fluorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440397
(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440403
1-(furan-2-ylmethyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride
CID 76854090
4-benzylpiperazine-1,3-dicarboxylic acid
CID 142773332
benzyl (3S,4S)-4-(3,4-dichlorophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 54247716
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 45073932
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 19767634
benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate
CID 96554940
benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate
CID 176897500

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid (CID 51440407) is (2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The InChIKey is VLRPFEOLEKMMQD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4/c21-16-7-6-15(10-17(16)22)11-23-8-9-24(12-18(23)19(25)26)20(27)28-13-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13H2,(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
(2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid has a molecular weight of 423.30 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 51440407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).