[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate

C23H31NO5S — CID 55442785

IUPAC[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2)CCC1)N(C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H31NO5S/c25-21(16-29-22(26)23(13-7-14-23)18-8-3-1-4-9-18)24(19-10-5-2-6-11-19)20-12-15-30(27,28)17-20/h1,3-4,8-9,19-20H,2,5-7,10-17H2
InChIKeyYWMDPTUKEJDTAJ-UHFFFAOYSA-N
MW433.57 g/mol
LogP3.00
Rot. Bonds6

About [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate

[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate (PubChem CID 55442785) has the molecular formula C23H31NO5S and a molecular weight of 433.57 g/mol. Its IUPAC name is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
PubChem CID55442785
Molecular FormulaC23H31NO5S
Molecular Weight433.57 g/mol
Exact Mass433.19
IUPAC Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2)CCC1)N(C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H31NO5S/c25-21(16-29-22(26)23(13-7-14-23)18-8-3-1-4-9-18)24(19-10-5-2-6-11-19)20-12-15-30(27,28)17-20/h1,3-4,8-9,19-20H,2,5-7,10-17H2
InChIKeyYWMDPTUKEJDTAJ-UHFFFAOYSA-N
XLogP3.00
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455369
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenylbutanoate
CID 55316357
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 18777490
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7873265
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate
CID 41306041
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7485759
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate
CID 7697884
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 51610872
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8835243
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889742
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate?
The IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate (CID 55442785) is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate.
What is the SMILES notation for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate?
The canonical SMILES for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate is O=C(COC(=O)C1(c2ccccc2)CCC1)N(C1CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate?
The InChIKey is YWMDPTUKEJDTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5S/c25-21(16-29-22(26)23(13-7-14-23)18-8-3-1-4-9-18)24(19-10-5-2-6-11-19)20-12-15-30(27,28)17-20/h1,3-4,8-9,19-20H,2,5-7,10-17H2.
What are the key properties of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate?
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate has a molecular weight of 433.57 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate is sourced from PubChem (CID 55442785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).