(2-chloroacetyl)-[4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid

C18H26ClNO5 — CID 87897092

IUPAC(2-chloroacetyl)-[4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid
SMILESCC(C)=CCC1OC1(C)C1CC(N(C(=O)O)C(=O)CCl)CCC12CO2
InChIInChI=1S/C18H26ClNO5/c1-11(2)4-5-14-17(3,25-14)13-8-12(6-7-18(13)10-24-18)20(16(22)23)15(21)9-19/h4,12-14H,5-10H2,1-3H3,(H,22,23)
InChIKeyYQOLSBBTCIEZAQ-UHFFFAOYSA-N
MW371.86 g/mol
LogP3.18
Rot. Bonds5

About (2-chloroacetyl)-[4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid

(2-chloroacetyl)-[4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid (PubChem CID 87897092) has the molecular formula C18H26ClNO5 and a molecular weight of 371.86 g/mol. Its IUPAC name is (2-chloroacetyl)-[4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid.

Molecular Properties

Compound Name(2-chloroacetyl)-[4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid
PubChem CID87897092
Molecular FormulaC18H26ClNO5
Molecular Weight371.86 g/mol
Exact Mass371.15
IUPAC Name(2-chloroacetyl)-[4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid
SMILESCC(C)=CCC1OC1(C)C1CC(N(C(=O)O)C(=O)CCl)CCC12CO2
InChIInChI=1S/C18H26ClNO5/c1-11(2)4-5-14-17(3,25-14)13-8-12(6-7-18(13)10-24-18)20(16(22)23)15(21)9-19/h4,12-14H,5-10H2,1-3H3,(H,22,23)
InChIKeyYQOLSBBTCIEZAQ-UHFFFAOYSA-N
XLogP3.18
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloroacetyl)-[4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid?
The IUPAC name of (2-chloroacetyl)-[4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid (CID 87897092) is (2-chloroacetyl)-[4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid.
What is the SMILES notation for (2-chloroacetyl)-[4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid?
The canonical SMILES for (2-chloroacetyl)-[4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid is CC(C)=CCC1OC1(C)C1CC(N(C(=O)O)C(=O)CCl)CCC12CO2.
What is the InChIKey of (2-chloroacetyl)-[4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid?
The InChIKey is YQOLSBBTCIEZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO5/c1-11(2)4-5-14-17(3,25-14)13-8-12(6-7-18(13)10-24-18)20(16(22)23)15(21)9-19/h4,12-14H,5-10H2,1-3H3,(H,22,23).
What are the key properties of (2-chloroacetyl)-[4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid?
(2-chloroacetyl)-[4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid has a molecular weight of 371.86 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroacetyl)-[4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid is sourced from PubChem (CID 87897092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).