1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate

C23H37ClN2O9S4 — CID 160981270

IUPAC1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESCC(OC(=O)CCCC[C@@H]1CCSS1)OC(=O)NC(=O)Cl.CC(OC(N)=O)OC(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C12H18ClNO5S2.C11H19NO4S2/c1-8(19-12(17)14-11(13)16)18-10(15)5-3-2-4-9-6-7-20-21-9;1-8(16-11(12)14)15-10(13)5-3-2-4-9-6-7-17-18-9/h8-9H,2-7H2,1H3,(H,14,16,17);8-9H,2-7H2,1H3,(H2,12,14)/t2*8?,9-/m11/s1
InChIKeySZNWMAFJVZSSQY-MARUGXQBSA-N
MW649.28 g/mol
LogP6.36
Rot. Bonds14

About 1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate

1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate (PubChem CID 160981270) has the molecular formula C23H37ClN2O9S4 and a molecular weight of 649.28 g/mol. Its IUPAC name is 1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
PubChem CID160981270
Molecular FormulaC23H37ClN2O9S4
Molecular Weight649.28 g/mol
Exact Mass648.11
IUPAC Name1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESCC(OC(=O)CCCC[C@@H]1CCSS1)OC(=O)NC(=O)Cl.CC(OC(N)=O)OC(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C12H18ClNO5S2.C11H19NO4S2/c1-8(19-12(17)14-11(13)16)18-10(15)5-3-2-4-9-6-7-20-21-9;1-8(16-11(12)14)15-10(13)5-3-2-4-9-6-7-17-18-9/h8-9H,2-7H2,1H3,(H,14,16,17);8-9H,2-7H2,1H3,(H2,12,14)/t2*8?,9-/m11/s1
InChIKeySZNWMAFJVZSSQY-MARUGXQBSA-N
XLogP6.36
TPSA160.32 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.28
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The IUPAC name of 1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate (CID 160981270) is 1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for 1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The canonical SMILES for 1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate is CC(OC(=O)CCCC[C@@H]1CCSS1)OC(=O)NC(=O)Cl.CC(OC(N)=O)OC(=O)CCCC[C@@H]1CCSS1.
What is the InChIKey of 1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The InChIKey is SZNWMAFJVZSSQY-MARUGXQBSA-N. The full InChI is InChI=1S/C12H18ClNO5S2.C11H19NO4S2/c1-8(19-12(17)14-11(13)16)18-10(15)5-3-2-4-9-6-7-20-21-9;1-8(16-11(12)14)15-10(13)5-3-2-4-9-6-7-17-18-9/h8-9H,2-7H2,1H3,(H,14,16,17);8-9H,2-7H2,1H3,(H2,12,14)/t2*8?,9-/m11/s1.
What are the key properties of 1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate?
1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate has a molecular weight of 649.28 g/mol, XLogP of 6.36, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 160981270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).