4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylic acid;2-methylpropyl carbonochloridate

C18H27ClN2O5 — CID 87990381

IUPAC4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylic acid;2-methylpropyl carbonochloridate
SMILESCC(C)COC(=O)Cl.O=C(O)N1CCN(Cc2cccc(CO)c2)CC1
InChIInChI=1S/C13H18N2O3.C5H9ClO2/c16-10-12-3-1-2-11(8-12)9-14-4-6-15(7-5-14)13(17)18;1-4(2)3-8-5(6)7/h1-3,8,16H,4-7,9-10H2,(H,17,18);4H,3H2,1-2H3
InChIKeyZQGCSIYSPQDCLA-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.99
Rot. Bonds5

About 4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylic acid;2-methylpropyl carbonochloridate

4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylic acid;2-methylpropyl carbonochloridate (PubChem CID 87990381) has the molecular formula C18H27ClN2O5 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylic acid;2-methylpropyl carbonochloridate.

Molecular Properties

Compound Name4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylic acid;2-methylpropyl carbonochloridate
PubChem CID87990381
Molecular FormulaC18H27ClN2O5
Molecular Weight386.88 g/mol
Exact Mass386.16
IUPAC Name4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylic acid;2-methylpropyl carbonochloridate
SMILESCC(C)COC(=O)Cl.O=C(O)N1CCN(Cc2cccc(CO)c2)CC1
InChIInChI=1S/C13H18N2O3.C5H9ClO2/c16-10-12-3-1-2-11(8-12)9-14-4-6-15(7-5-14)13(17)18;1-4(2)3-8-5(6)7/h1-3,8,16H,4-7,9-10H2,(H,17,18);4H,3H2,1-2H3
InChIKeyZQGCSIYSPQDCLA-UHFFFAOYSA-N
XLogP2.99
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylic acid;2-methylpropyl carbonochloridate 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

10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate
CID 68835926
4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
CID 118040700
4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845
1-[4-[[3-(propan-2-yloxymethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 176777487
2-methylpropyl 4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 171072925
2-methylpropyl 4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylate
CID 142773340
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 58293892
4-[[3-(3,5-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760368
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylic acid;2-methylpropyl carbonochloridate?
The IUPAC name of 4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylic acid;2-methylpropyl carbonochloridate (CID 87990381) is 4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylic acid;2-methylpropyl carbonochloridate.
What is the SMILES notation for 4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylic acid;2-methylpropyl carbonochloridate?
The canonical SMILES for 4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylic acid;2-methylpropyl carbonochloridate is CC(C)COC(=O)Cl.O=C(O)N1CCN(Cc2cccc(CO)c2)CC1.
What is the InChIKey of 4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylic acid;2-methylpropyl carbonochloridate?
The InChIKey is ZQGCSIYSPQDCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.C5H9ClO2/c16-10-12-3-1-2-11(8-12)9-14-4-6-15(7-5-14)13(17)18;1-4(2)3-8-5(6)7/h1-3,8,16H,4-7,9-10H2,(H,17,18);4H,3H2,1-2H3.
What are the key properties of 4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylic acid;2-methylpropyl carbonochloridate?
4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylic acid;2-methylpropyl carbonochloridate has a molecular weight of 386.88 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylic acid;2-methylpropyl carbonochloridate is sourced from PubChem (CID 87990381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).