ethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

C19H31NO6 — CID 44517374

IUPACethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2OC(CC)(CC)O[C@@H]2[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H31NO6/c1-7-19(8-2)24-14-11-12(16(21)23-9-3)10-13(15(14)25-19)20-17(22)26-18(4,5)6/h11,13-15H,7-10H2,1-6H3,(H,20,22)/t13-,14+,15-/m1/s1
InChIKeyFTEGAYNBWFGKHZ-QLFBSQMISA-N
MW369.46 g/mol
LogP3.07
Rot. Bonds5

About ethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

ethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 44517374) has the molecular formula C19H31NO6 and a molecular weight of 369.46 g/mol. Its IUPAC name is ethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID44517374
Molecular FormulaC19H31NO6
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Nameethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2OC(CC)(CC)O[C@@H]2[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H31NO6/c1-7-19(8-2)24-14-11-12(16(21)23-9-3)10-13(15(14)25-19)20-17(22)26-18(4,5)6/h11,13-15H,7-10H2,1-6H3,(H,20,22)/t13-,14+,15-/m1/s1
InChIKeyFTEGAYNBWFGKHZ-QLFBSQMISA-N
XLogP3.07
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of ethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 44517374) is ethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for ethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for ethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is CCOC(=O)C1=C[C@@H]2OC(CC)(CC)O[C@@H]2[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is FTEGAYNBWFGKHZ-QLFBSQMISA-N. The full InChI is InChI=1S/C19H31NO6/c1-7-19(8-2)24-14-11-12(16(21)23-9-3)10-13(15(14)25-19)20-17(22)26-18(4,5)6/h11,13-15H,7-10H2,1-6H3,(H,20,22)/t13-,14+,15-/m1/s1.
What are the key properties of ethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
ethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,7R,7aR)-2,2-diethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 44517374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).