tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate

C18H26ClN3O4 — CID 142918368

IUPACtert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1O)C(=O)N1CCNCC1
InChIInChI=1S/C18H26ClN3O4/c1-18(2,3)26-17(25)21-14(16(24)22-8-6-20-7-9-22)10-12-4-5-13(19)11-15(12)23/h4-5,11,14,20,23H,6-10H2,1-3H3,(H,21,25)
InChIKeyNAUJSXUSIJYKHO-UHFFFAOYSA-N
MW383.88 g/mol
LogP1.91
Rot. Bonds4

About tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate

tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate (PubChem CID 142918368) has the molecular formula C18H26ClN3O4 and a molecular weight of 383.88 g/mol. Its IUPAC name is tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
PubChem CID142918368
Molecular FormulaC18H26ClN3O4
Molecular Weight383.88 g/mol
Exact Mass383.16
IUPAC Nametert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1O)C(=O)N1CCNCC1
InChIInChI=1S/C18H26ClN3O4/c1-18(2,3)26-17(25)21-14(16(24)22-8-6-20-7-9-22)10-12-4-5-13(19)11-15(12)23/h4-5,11,14,20,23H,6-10H2,1-3H3,(H,21,25)
InChIKeyNAUJSXUSIJYKHO-UHFFFAOYSA-N
XLogP1.91
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate 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

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[(2R)-1-(3-cyclopropylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]carbamate
CID 172836802
(2S)-3-(5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174227166
tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-2-yl]carbamate
CID 69237558
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104980138
[(1R,2R)-2-[4-[3-(2,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]cyclohexyl]methyl 4-methoxybenzoate
CID 10439210
tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 22865435
tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 59123920
tert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 91145669
3-(4-chloro-2-methoxyphenyl)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 142918406
[3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 162587727

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate (CID 142918368) is tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1O)C(=O)N1CCNCC1.
What is the InChIKey of tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate?
The InChIKey is NAUJSXUSIJYKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O4/c1-18(2,3)26-17(25)21-14(16(24)22-8-6-20-7-9-22)10-12-4-5-13(19)11-15(12)23/h4-5,11,14,20,23H,6-10H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate?
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate has a molecular weight of 383.88 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate is sourced from PubChem (CID 142918368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).