1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfanyl]acetate

C17H27NO6S — CID 139320768

IUPAC1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfanyl]acetate
SMILESCC(OC(=O)CSCC1(C)COC1)OC(=O)N(C)C1CCCCC1=O
InChIInChI=1S/C17H27NO6S/c1-12(23-15(20)8-25-11-17(2)9-22-10-17)24-16(21)18(3)13-6-4-5-7-14(13)19/h12-13H,4-11H2,1-3H3
InChIKeyIYVUDNNIQDMMMM-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.23
Rot. Bonds7

About 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfanyl]acetate

1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfanyl]acetate (PubChem CID 139320768) has the molecular formula C17H27NO6S and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfanyl]acetate
PubChem CID139320768
Molecular FormulaC17H27NO6S
Molecular Weight373.47 g/mol
Exact Mass373.16
IUPAC Name1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfanyl]acetate
SMILESCC(OC(=O)CSCC1(C)COC1)OC(=O)N(C)C1CCCCC1=O
InChIInChI=1S/C17H27NO6S/c1-12(23-15(20)8-25-11-17(2)9-22-10-17)24-16(21)18(3)13-6-4-5-7-14(13)19/h12-13H,4-11H2,1-3H3
InChIKeyIYVUDNNIQDMMMM-UHFFFAOYSA-N
XLogP2.23
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfanyl]acetate?
The IUPAC name of 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfanyl]acetate (CID 139320768) is 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfanyl]acetate.
What is the SMILES notation for 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfanyl]acetate?
The canonical SMILES for 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfanyl]acetate is CC(OC(=O)CSCC1(C)COC1)OC(=O)N(C)C1CCCCC1=O.
What is the InChIKey of 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfanyl]acetate?
The InChIKey is IYVUDNNIQDMMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO6S/c1-12(23-15(20)8-25-11-17(2)9-22-10-17)24-16(21)18(3)13-6-4-5-7-14(13)19/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfanyl]acetate?
1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfanyl]acetate has a molecular weight of 373.47 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfanyl]acetate is sourced from PubChem (CID 139320768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).