benzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid

C13H21ClN2O3 — CID 174567901

IUPACbenzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCCl.O=C(O)N1CCN[C@H](CO)C1.c1ccccc1
InChIInChI=1S/C6H12N2O3.C6H6.CH3Cl/c9-4-5-3-8(6(10)11)2-1-7-5;1-2-4-6-5-3-1;1-2/h5,7,9H,1-4H2,(H,10,11);1-6H;1H3/t5-;;/m0../s1
InChIKeyJNZFUQOIVGGCQW-XRIGFGBMSA-N
MW288.77 g/mol
LogP1.47
Rot. Bonds1

About benzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid

benzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid (PubChem CID 174567901) has the molecular formula C13H21ClN2O3 and a molecular weight of 288.77 g/mol. Its IUPAC name is benzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Namebenzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid
PubChem CID174567901
Molecular FormulaC13H21ClN2O3
Molecular Weight288.77 g/mol
Exact Mass288.12
IUPAC Namebenzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCCl.O=C(O)N1CCN[C@H](CO)C1.c1ccccc1
InChIInChI=1S/C6H12N2O3.C6H6.CH3Cl/c9-4-5-3-8(6(10)11)2-1-7-5;1-2-4-6-5-3-1;1-2/h5,7,9H,1-4H2,(H,10,11);1-6H;1H3/t5-;;/m0../s1
InChIKeyJNZFUQOIVGGCQW-XRIGFGBMSA-N
XLogP1.47
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(1,2,4-triazol-1-ylmethyl)piperazine-1-carboxylic acid
CID 68988092
3-[[(2R)-2-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid
CID 175915905
3-(2-methyl-1-phenylpropan-2-yl)piperazine-1-carboxylic acid
CID 174846215
1-[(3R)-3-benzylpiperazin-1-yl]ethanone
CID 94985339
(3R)-3-[2-(2,3-dimethoxyphenoxy)ethyl]piperazine-1-carboxylic acid
CID 68985329
(3S)-piperazine-1,3-dicarboxylic acid
CID 68637111
3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid
CID 69174781
1-(3-benzylpiperazin-1-yl)ethanone;hydrochloride
CID 75366058
(3R)-3-(benzimidazol-1-ylmethyl)piperazine-1-carboxylic acid
CID 68991698
(3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid
CID 68989804
(3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid
CID 122538272
[(2R)-4-benzylpiperazin-2-yl]methanol;hydrochloride
CID 155487244

Frequently Asked Questions

What is the IUPAC name of benzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of benzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid (CID 174567901) is benzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for benzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for benzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid is CCl.O=C(O)N1CCN[C@H](CO)C1.c1ccccc1.
What is the InChIKey of benzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The InChIKey is JNZFUQOIVGGCQW-XRIGFGBMSA-N. The full InChI is InChI=1S/C6H12N2O3.C6H6.CH3Cl/c9-4-5-3-8(6(10)11)2-1-7-5;1-2-4-6-5-3-1;1-2/h5,7,9H,1-4H2,(H,10,11);1-6H;1H3/t5-;;/m0../s1.
What are the key properties of benzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
benzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid has a molecular weight of 288.77 g/mol, XLogP of 1.47, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;chloromethane;(3S)-3-(hydroxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 174567901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).