CID 20801831

C22H35NO4 — CID 20801831

IUPAC—
SMILESCC(C)(C)CC(=O)NC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H35NO4/c1-20(2,3)13-19(24)23-18-4-6-21(7-5-18)25-22(27-26-21)16-9-14-8-15(11-16)12-17(22)10-14/h14-18H,4-13H2,1-3H3,(H,23,24)
InChIKeyKEFRZNUAGNPCCG-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.31
Rot. Bonds2

About CID 20801831

CID 20801831 (PubChem CID 20801831) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol.

Molecular Properties

Compound NameCID 20801831
PubChem CID20801831
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name—
SMILESCC(C)(C)CC(=O)NC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H35NO4/c1-20(2,3)13-19(24)23-18-4-6-21(7-5-18)25-22(27-26-21)16-9-14-8-15(11-16)12-17(22)10-14/h14-18H,4-13H2,1-3H3,(H,23,24)
InChIKeyKEFRZNUAGNPCCG-UHFFFAOYSA-N
XLogP4.31
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 20801726
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N-[3-(3,3-dimethylbutanoylamino)cyclobutyl]-3,3-dimethylbutanamide
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2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one
CID 20801802
1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one
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Frequently Asked Questions

What is the IUPAC name of CID 20801831?
The IUPAC name of CID 20801831 (CID 20801831) is not available.
What is the SMILES notation for CID 20801831?
The canonical SMILES for CID 20801831 is CC(C)(C)CC(=O)NC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.
What is the InChIKey of CID 20801831?
The InChIKey is KEFRZNUAGNPCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4/c1-20(2,3)13-19(24)23-18-4-6-21(7-5-18)25-22(27-26-21)16-9-14-8-15(11-16)12-17(22)10-14/h14-18H,4-13H2,1-3H3,(H,23,24).
What are the key properties of CID 20801831?
CID 20801831 has a molecular weight of 377.53 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20801831 is sourced from PubChem (CID 20801831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).