tert-butyl 1-[(4-chlorophenyl)carbamoyl]-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperazin-1-ium-1-carboxylate

C27H33ClN5O6+ — CID 87634771

IUPACtert-butyl 1-[(4-chlorophenyl)carbamoyl]-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperazin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C(=O)Nc2ccc(Cl)cc2)CCNCC1C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C27H32ClN5O6/c1-27(2,3)39-26(37)33(25(36)31-20-6-4-18(28)5-7-20)14-12-29-16-22(33)24(35)30-19-8-10-21(11-9-19)32-13-15-38-17-23(32)34/h4-11,22,29H,12-17H2,1-3H3,(H-,30,31,35,36)/p+1
InChIKeyUPFZCUFDSSDCGG-UHFFFAOYSA-O
MW559.04 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl 1-[(4-chlorophenyl)carbamoyl]-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperazin-1-ium-1-carboxylate

tert-butyl 1-[(4-chlorophenyl)carbamoyl]-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperazin-1-ium-1-carboxylate (PubChem CID 87634771) has the molecular formula C27H33ClN5O6+ and a molecular weight of 559.04 g/mol. Its IUPAC name is tert-butyl 1-[(4-chlorophenyl)carbamoyl]-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperazin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4-chlorophenyl)carbamoyl]-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperazin-1-ium-1-carboxylate
PubChem CID87634771
Molecular FormulaC27H33ClN5O6+
Molecular Weight559.04 g/mol
Exact Mass558.21
IUPAC Nametert-butyl 1-[(4-chlorophenyl)carbamoyl]-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperazin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C(=O)Nc2ccc(Cl)cc2)CCNCC1C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C27H32ClN5O6/c1-27(2,3)39-26(37)33(25(36)31-20-6-4-18(28)5-7-20)14-12-29-16-22(33)24(35)30-19-8-10-21(11-9-19)32-13-15-38-17-23(32)34/h4-11,22,29H,12-17H2,1-3H3,(H-,30,31,35,36)/p+1
InChIKeyUPFZCUFDSSDCGG-UHFFFAOYSA-O
XLogP3.60
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.04
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl [(2R,4R)-4-hydroxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-1-yl] carbonate
CID 68958161
5-oxo-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-2-carboxamide
CID 110665423
[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] acetate
CID 66593201
6-N-(4-chlorophenyl)-5-N-[4-(3-oxomorpholin-4-yl)phenyl]-4-oxa-6-azaspiro[2.4]heptane-5,6-dicarboxamide
CID 11547325
tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane
CID 143202355
[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate
CID 66593237
2-N-(4-chlorophenyl)-1-N-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
CID 11712884
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]-4-(2,2,2-trifluoroethoxy)pyrrolidine-1,2-dicarboxamide
CID 59646129
3-hydroxy-N-[4-(3-oxomorpholin-4-yl)phenyl]cyclopentane-1-carboxamide
CID 78036523
(2R,4S)-1-N-(4-chlorophenyl)-4-ethynyl-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 11283079
1-(3-chlorophenyl)-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 110363575
(2R)-2-[(4-chlorophenyl)carbamoylamino]-4-methylsulfonyl-2-[4-(3-oxomorpholin-4-yl)phenyl]butanamide
CID 67012614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-chlorophenyl)carbamoyl]-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperazin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 1-[(4-chlorophenyl)carbamoyl]-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperazin-1-ium-1-carboxylate (CID 87634771) is tert-butyl 1-[(4-chlorophenyl)carbamoyl]-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperazin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4-chlorophenyl)carbamoyl]-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperazin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 1-[(4-chlorophenyl)carbamoyl]-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperazin-1-ium-1-carboxylate is CC(C)(C)OC(=O)[N+]1(C(=O)Nc2ccc(Cl)cc2)CCNCC1C(=O)Nc1ccc(N2CCOCC2=O)cc1.
What is the InChIKey of tert-butyl 1-[(4-chlorophenyl)carbamoyl]-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperazin-1-ium-1-carboxylate?
The InChIKey is UPFZCUFDSSDCGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32ClN5O6/c1-27(2,3)39-26(37)33(25(36)31-20-6-4-18(28)5-7-20)14-12-29-16-22(33)24(35)30-19-8-10-21(11-9-19)32-13-15-38-17-23(32)34/h4-11,22,29H,12-17H2,1-3H3,(H-,30,31,35,36)/p+1.
What are the key properties of tert-butyl 1-[(4-chlorophenyl)carbamoyl]-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperazin-1-ium-1-carboxylate?
tert-butyl 1-[(4-chlorophenyl)carbamoyl]-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperazin-1-ium-1-carboxylate has a molecular weight of 559.04 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4-chlorophenyl)carbamoyl]-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperazin-1-ium-1-carboxylate is sourced from PubChem (CID 87634771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).