4-[3-[(6-chloronaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine

C24H29ClN3O5S- — CID 69118874

IUPAC4-[3-[(6-chloronaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(N(c3ccc4cc(Cl)ccc4c3)S(=O)[O-])C2=O)CC1
InChIInChI=1S/C24H30ClN3O5S/c1-24(2,3)33-23(30)26-11-8-19(9-12-26)27-13-10-21(22(27)29)28(34(31)32)20-7-5-16-14-18(25)6-4-17(16)15-20/h4-7,14-15,19,21H,8-13H2,1-3H3,(H,31,32)/p-1
InChIKeyTZYULRSGYVKRDU-UHFFFAOYSA-M
MW507.03 g/mol
LogP4.09
Rot. Bonds4

About 4-[3-[(6-chloronaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine

4-[3-[(6-chloronaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine (PubChem CID 69118874) has the molecular formula C24H29ClN3O5S- and a molecular weight of 507.03 g/mol. Its IUPAC name is 4-[3-[(6-chloronaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine.

Molecular Properties

Compound Name4-[3-[(6-chloronaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
PubChem CID69118874
Molecular FormulaC24H29ClN3O5S-
Molecular Weight507.03 g/mol
Exact Mass506.15
IUPAC Name4-[3-[(6-chloronaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(N(c3ccc4cc(Cl)ccc4c3)S(=O)[O-])C2=O)CC1
InChIInChI=1S/C24H30ClN3O5S/c1-24(2,3)33-23(30)26-11-8-19(9-12-26)27-13-10-21(22(27)29)28(34(31)32)20-7-5-16-14-18(25)6-4-17(16)15-20/h4-7,14-15,19,21H,8-13H2,1-3H3,(H,31,32)/p-1
InChIKeyTZYULRSGYVKRDU-UHFFFAOYSA-M
XLogP4.09
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-hydroxy-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 66800319
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinatoamino]-2-oxo-3,4-dihydro-1H-quinoline
CID 175363744
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid
CID 67469694
tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate
CID 96845532
tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate
CID 66759082
tert-butyl 4-(6-chloro-2-methylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 176901245
tert-butyl 4-[(6-chloroquinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 139512502
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671541

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6-chloronaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
The IUPAC name of 4-[3-[(6-chloronaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine (CID 69118874) is 4-[3-[(6-chloronaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine.
What is the SMILES notation for 4-[3-[(6-chloronaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
The canonical SMILES for 4-[3-[(6-chloronaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine is CC(C)(C)OC(=O)N1CCC(N2CCC(N(c3ccc4cc(Cl)ccc4c3)S(=O)[O-])C2=O)CC1.
What is the InChIKey of 4-[3-[(6-chloronaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
The InChIKey is TZYULRSGYVKRDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30ClN3O5S/c1-24(2,3)33-23(30)26-11-8-19(9-12-26)27-13-10-21(22(27)29)28(34(31)32)20-7-5-16-14-18(25)6-4-17(16)15-20/h4-7,14-15,19,21H,8-13H2,1-3H3,(H,31,32)/p-1.
What are the key properties of 4-[3-[(6-chloronaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine?
4-[3-[(6-chloronaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine has a molecular weight of 507.03 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6-chloronaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine is sourced from PubChem (CID 69118874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).