10-[[2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-3-chloro-5-methylidene-2-oxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid

C25H32ClNO5 — CID 166831962

IUPAC10-[[2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-3-chloro-5-methylidene-2-oxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid
SMILESC=C[C@H](OC(C)=O)C1CCC1CN1CCCCC(=C)CC(Cl)Oc2ccc(C(=O)O)cc21
InChIInChI=1S/C25H32ClNO5/c1-4-22(31-17(3)28)20-10-8-19(20)15-27-12-6-5-7-16(2)13-24(26)32-23-11-9-18(25(29)30)14-21(23)27/h4,9,11,14,19-20,22,24H,1-2,5-8,10,12-13,15H2,3H3,(H,29,30)/t19?,20?,22-,24?/m0/s1
InChIKeyWZMDJZWFRPGGEN-GOKUBICPSA-N
MW461.99 g/mol
LogP5.41
Rot. Bonds6

About 10-[[2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-3-chloro-5-methylidene-2-oxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid

10-[[2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-3-chloro-5-methylidene-2-oxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid (PubChem CID 166831962) has the molecular formula C25H32ClNO5 and a molecular weight of 461.99 g/mol. Its IUPAC name is 10-[[2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-3-chloro-5-methylidene-2-oxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid.

Molecular Properties

Compound Name10-[[2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-3-chloro-5-methylidene-2-oxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid
PubChem CID166831962
Molecular FormulaC25H32ClNO5
Molecular Weight461.99 g/mol
Exact Mass461.20
IUPAC Name10-[[2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-3-chloro-5-methylidene-2-oxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid
SMILESC=C[C@H](OC(C)=O)C1CCC1CN1CCCCC(=C)CC(Cl)Oc2ccc(C(=O)O)cc21
InChIInChI=1S/C25H32ClNO5/c1-4-22(31-17(3)28)20-10-8-19(20)15-27-12-6-5-7-16(2)13-24(26)32-23-11-9-18(25(29)30)14-21(23)27/h4,9,11,14,19-20,22,24H,1-2,5-8,10,12-13,15H2,3H3,(H,29,30)/t19?,20?,22-,24?/m0/s1
InChIKeyWZMDJZWFRPGGEN-GOKUBICPSA-N
XLogP5.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[[2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-3-chloro-5-methylidene-2-oxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid?
The IUPAC name of 10-[[2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-3-chloro-5-methylidene-2-oxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid (CID 166831962) is 10-[[2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-3-chloro-5-methylidene-2-oxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid.
What is the SMILES notation for 10-[[2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-3-chloro-5-methylidene-2-oxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid?
The canonical SMILES for 10-[[2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-3-chloro-5-methylidene-2-oxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid is C=C[C@H](OC(C)=O)C1CCC1CN1CCCCC(=C)CC(Cl)Oc2ccc(C(=O)O)cc21.
What is the InChIKey of 10-[[2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-3-chloro-5-methylidene-2-oxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid?
The InChIKey is WZMDJZWFRPGGEN-GOKUBICPSA-N. The full InChI is InChI=1S/C25H32ClNO5/c1-4-22(31-17(3)28)20-10-8-19(20)15-27-12-6-5-7-16(2)13-24(26)32-23-11-9-18(25(29)30)14-21(23)27/h4,9,11,14,19-20,22,24H,1-2,5-8,10,12-13,15H2,3H3,(H,29,30)/t19?,20?,22-,24?/m0/s1.
What are the key properties of 10-[[2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-3-chloro-5-methylidene-2-oxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid?
10-[[2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-3-chloro-5-methylidene-2-oxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid has a molecular weight of 461.99 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-3-chloro-5-methylidene-2-oxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid is sourced from PubChem (CID 166831962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).