tert-butyl 4-[3-(4-hydroxy-2-oxochromen-8-yl)prop-2-ynyl]piperazine-1-carboxylate

C21H24N2O5 — CID 175626457

IUPACtert-butyl 4-[3-(4-hydroxy-2-oxochromen-8-yl)prop-2-ynyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC#Cc2cccc3c(O)cc(=O)oc23)CC1
InChIInChI=1S/C21H24N2O5/c1-21(2,3)28-20(26)23-12-10-22(11-13-23)9-5-7-15-6-4-8-16-17(24)14-18(25)27-19(15)16/h4,6,8,14,24H,9-13H2,1-3H3
InChIKeyDWBHPNXXXFSWGI-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.40
Rot. Bonds1

About tert-butyl 4-[3-(4-hydroxy-2-oxochromen-8-yl)prop-2-ynyl]piperazine-1-carboxylate

tert-butyl 4-[3-(4-hydroxy-2-oxochromen-8-yl)prop-2-ynyl]piperazine-1-carboxylate (PubChem CID 175626457) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-hydroxy-2-oxochromen-8-yl)prop-2-ynyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-hydroxy-2-oxochromen-8-yl)prop-2-ynyl]piperazine-1-carboxylate
PubChem CID175626457
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Nametert-butyl 4-[3-(4-hydroxy-2-oxochromen-8-yl)prop-2-ynyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC#Cc2cccc3c(O)cc(=O)oc23)CC1
InChIInChI=1S/C21H24N2O5/c1-21(2,3)28-20(26)23-12-10-22(11-13-23)9-5-7-15-6-4-8-16-17(24)14-18(25)27-19(15)16/h4,6,8,14,24H,9-13H2,1-3H3
InChIKeyDWBHPNXXXFSWGI-UHFFFAOYSA-N
XLogP2.40
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate
CID 67373009
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-ynoic acid
CID 155973119
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tert-butyl 4-(4-methyl-2-oxochromen-5-yl)piperazine-1-carboxylate
CID 71484907
tert-butyl 4-(2-hydroxynaphthalen-1-yl)piperazine-1-carboxylate
CID 69421037
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate
CID 36697542
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(2-hydroxybenzene-6-id-1-yl)methyl]piperazine-1-carboxylate;yttrium
CID 59369617
tert-butyl 4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]but-2-ynyl]piperazine-1-carboxylate
CID 139545931
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-hydroxy-2-oxochromen-8-yl)prop-2-ynyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-hydroxy-2-oxochromen-8-yl)prop-2-ynyl]piperazine-1-carboxylate (CID 175626457) is tert-butyl 4-[3-(4-hydroxy-2-oxochromen-8-yl)prop-2-ynyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-hydroxy-2-oxochromen-8-yl)prop-2-ynyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-hydroxy-2-oxochromen-8-yl)prop-2-ynyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC#Cc2cccc3c(O)cc(=O)oc23)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-hydroxy-2-oxochromen-8-yl)prop-2-ynyl]piperazine-1-carboxylate?
The InChIKey is DWBHPNXXXFSWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-21(2,3)28-20(26)23-12-10-22(11-13-23)9-5-7-15-6-4-8-16-17(24)14-18(25)27-19(15)16/h4,6,8,14,24H,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(4-hydroxy-2-oxochromen-8-yl)prop-2-ynyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(4-hydroxy-2-oxochromen-8-yl)prop-2-ynyl]piperazine-1-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-hydroxy-2-oxochromen-8-yl)prop-2-ynyl]piperazine-1-carboxylate is sourced from PubChem (CID 175626457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).