ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate

C24H38N2O7 — CID 10647909

IUPACethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H]2OC(C)(C)O[C@H]2[C@@H](CC(=O)OCC)N(CC2CC2)C(=O)N1CC1CC1
InChIInChI=1S/C24H38N2O7/c1-5-30-19(27)11-17-21-22(33-24(3,4)32-21)18(12-20(28)31-6-2)26(14-16-9-10-16)23(29)25(17)13-15-7-8-15/h15-18,21-22H,5-14H2,1-4H3/t17-,18-,21+,22+/m1/s1
InChIKeyZFYBPMWTMJTOAT-UBBRYJJRSA-N
MW466.58 g/mol
LogP2.71
Rot. Bonds10

About ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate

ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate (PubChem CID 10647909) has the molecular formula C24H38N2O7 and a molecular weight of 466.58 g/mol. Its IUPAC name is ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate
PubChem CID10647909
Molecular FormulaC24H38N2O7
Molecular Weight466.58 g/mol
Exact Mass466.27
IUPAC Nameethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H]2OC(C)(C)O[C@H]2[C@@H](CC(=O)OCC)N(CC2CC2)C(=O)N1CC1CC1
InChIInChI=1S/C24H38N2O7/c1-5-30-19(27)11-17-21-22(33-24(3,4)32-21)18(12-20(28)31-6-2)26(14-16-9-10-16)23(29)25(17)13-15-7-8-15/h15-18,21-22H,5-14H2,1-4H3/t17-,18-,21+,22+/m1/s1
InChIKeyZFYBPMWTMJTOAT-UBBRYJJRSA-N
XLogP2.71
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(3aR,4R,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 14258042
ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate
CID 71344322
ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 15415584
ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate
CID 147020402
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
ethyl 2-[(3aR,4S,6S,6aR)-4-[[[(3aR,4R,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyldisulfanyl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 11203658
ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate
CID 54474466
ethyl 2-[4-(aminomethyl)cyclohexyl]acetate
CID 70333182
ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 129438708
ethyl 2-(4-bromocyclohexyl)acetate
CID 54545940
ethyl 2-(2,3-dioxocyclopentyl)acetate
CID 91389872
ethyl 4-(2-ethoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate
CID 70439000

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate?
The IUPAC name of ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate (CID 10647909) is ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate?
The canonical SMILES for ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate is CCOC(=O)C[C@@H]1[C@@H]2OC(C)(C)O[C@H]2[C@@H](CC(=O)OCC)N(CC2CC2)C(=O)N1CC1CC1.
What is the InChIKey of ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate?
The InChIKey is ZFYBPMWTMJTOAT-UBBRYJJRSA-N. The full InChI is InChI=1S/C24H38N2O7/c1-5-30-19(27)11-17-21-22(33-24(3,4)32-21)18(12-20(28)31-6-2)26(14-16-9-10-16)23(29)25(17)13-15-7-8-15/h15-18,21-22H,5-14H2,1-4H3/t17-,18-,21+,22+/m1/s1.
What are the key properties of ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate?
ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate has a molecular weight of 466.58 g/mol, XLogP of 2.71, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate is sourced from PubChem (CID 10647909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).