ethane;methyl 3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate

C18H28N2O4 — CID 162735033

IUPACethane;methyl 3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
SMILESCC.COC(=O)N1C2COCC2C(NCc2ccccc2)C1CO
InChIInChI=1S/C16H22N2O4.C2H6/c1-21-16(20)18-13(8-19)15(12-9-22-10-14(12)18)17-7-11-5-3-2-4-6-11;1-2/h2-6,12-15,17,19H,7-10H2,1H3;1-2H3
InChIKeyNACYGAUKTKWFHC-UHFFFAOYSA-N
MW336.43 g/mol
LogP1.63
Rot. Bonds4

About ethane;methyl 3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate

ethane;methyl 3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate (PubChem CID 162735033) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethane;methyl 3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
PubChem CID162735033
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nameethane;methyl 3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
SMILESCC.COC(=O)N1C2COCC2C(NCc2ccccc2)C1CO
InChIInChI=1S/C16H22N2O4.C2H6/c1-21-16(20)18-13(8-19)15(12-9-22-10-14(12)18)17-7-11-5-3-2-4-6-11;1-2/h2-6,12-15,17,19H,7-10H2,1H3;1-2H3
InChIKeyNACYGAUKTKWFHC-UHFFFAOYSA-N
XLogP1.63
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate?
The IUPAC name of ethane;methyl 3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate (CID 162735033) is ethane;methyl 3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate.
What is the SMILES notation for ethane;methyl 3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate?
The canonical SMILES for ethane;methyl 3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate is CC.COC(=O)N1C2COCC2C(NCc2ccccc2)C1CO.
What is the InChIKey of ethane;methyl 3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate?
The InChIKey is NACYGAUKTKWFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4.C2H6/c1-21-16(20)18-13(8-19)15(12-9-22-10-14(12)18)17-7-11-5-3-2-4-6-11;1-2/h2-6,12-15,17,19H,7-10H2,1H3;1-2H3.
What are the key properties of ethane;methyl 3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate?
ethane;methyl 3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(benzylamino)-2-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate is sourced from PubChem (CID 162735033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).