cyclobutyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate;cyclopropylmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate

C38H46N2O8 — CID 137462642

IUPACcyclobutyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate;cyclopropylmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate
SMILESO=C(COC(=O)Nc1c2c(cc3c1CCC3)CCC2)OC1CCC1.O=C(COC(=O)Nc1c2c(cc3c1CCC3)CCC2)OCC1CC1
InChIInChI=1S/2C19H23NO4/c21-17(24-14-6-3-7-14)11-23-19(22)20-18-15-8-1-4-12(15)10-13-5-2-9-16(13)18;21-17(23-10-12-7-8-12)11-24-19(22)20-18-15-5-1-3-13(15)9-14-4-2-6-16(14)18/h10,14H,1-9,11H2,(H,20,22);9,12H,1-8,10-11H2,(H,20,22)
InChIKeyLKKUWXZFDRQZMT-UHFFFAOYSA-N
MW658.79 g/mol
LogP6.47
Rot. Bonds9

About cyclobutyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate;cyclopropylmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate

cyclobutyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate;cyclopropylmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate (PubChem CID 137462642) has the molecular formula C38H46N2O8 and a molecular weight of 658.79 g/mol. Its IUPAC name is cyclobutyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate;cyclopropylmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate.

Molecular Properties

Compound Namecyclobutyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate;cyclopropylmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate
PubChem CID137462642
Molecular FormulaC38H46N2O8
Molecular Weight658.79 g/mol
Exact Mass658.33
IUPAC Namecyclobutyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate;cyclopropylmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate
SMILESO=C(COC(=O)Nc1c2c(cc3c1CCC3)CCC2)OC1CCC1.O=C(COC(=O)Nc1c2c(cc3c1CCC3)CCC2)OCC1CC1
InChIInChI=1S/2C19H23NO4/c21-17(24-14-6-3-7-14)11-23-19(22)20-18-15-8-1-4-12(15)10-13-5-2-9-16(13)18;21-17(23-10-12-7-8-12)11-24-19(22)20-18-15-5-1-3-13(15)9-14-4-2-6-16(14)18/h10,14H,1-9,11H2,(H,20,22);9,12H,1-8,10-11H2,(H,20,22)
InChIKeyLKKUWXZFDRQZMT-UHFFFAOYSA-N
XLogP6.47
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze cyclobutyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate;cyclopropylmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate;cyclopropylmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate?
The IUPAC name of cyclobutyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate;cyclopropylmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate (CID 137462642) is cyclobutyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate;cyclopropylmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate.
What is the SMILES notation for cyclobutyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate;cyclopropylmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate?
The canonical SMILES for cyclobutyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate;cyclopropylmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate is O=C(COC(=O)Nc1c2c(cc3c1CCC3)CCC2)OC1CCC1.O=C(COC(=O)Nc1c2c(cc3c1CCC3)CCC2)OCC1CC1.
What is the InChIKey of cyclobutyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate;cyclopropylmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate?
The InChIKey is LKKUWXZFDRQZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H23NO4/c21-17(24-14-6-3-7-14)11-23-19(22)20-18-15-8-1-4-12(15)10-13-5-2-9-16(13)18;21-17(23-10-12-7-8-12)11-24-19(22)20-18-15-5-1-3-13(15)9-14-4-2-6-16(14)18/h10,14H,1-9,11H2,(H,20,22);9,12H,1-8,10-11H2,(H,20,22).
What are the key properties of cyclobutyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate;cyclopropylmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate?
cyclobutyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate;cyclopropylmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate has a molecular weight of 658.79 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate;cyclopropylmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate is sourced from PubChem (CID 137462642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).