methyl 3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate

C17H29N3O4 — CID 45360816

IUPACmethyl 3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2C2CCOCC2)N1C
InChIInChI=1S/C17H29N3O4/c1-19-13(3-4-15(21)23-2)11-18-17(22)16-14(19)5-8-20(16)12-6-9-24-10-7-12/h12-14,16H,3-11H2,1-2H3,(H,18,22)/t13-,14+,16-/m0/s1
InChIKeyIEQQAKDXGKWGFU-LZWOXQAQSA-N
MW339.44 g/mol
LogP-0.01
Rot. Bonds4

About methyl 3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate

methyl 3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate (PubChem CID 45360816) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
PubChem CID45360816
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Namemethyl 3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2C2CCOCC2)N1C
InChIInChI=1S/C17H29N3O4/c1-19-13(3-4-15(21)23-2)11-18-17(22)16-14(19)5-8-20(16)12-6-9-24-10-7-12/h12-14,16H,3-11H2,1-2H3,(H,18,22)/t13-,14+,16-/m0/s1
InChIKeyIEQQAKDXGKWGFU-LZWOXQAQSA-N
XLogP-0.01
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate (CID 45360816) is methyl 3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate is COC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2C2CCOCC2)N1C.
What is the InChIKey of methyl 3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate?
The InChIKey is IEQQAKDXGKWGFU-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-19-13(3-4-15(21)23-2)11-18-17(22)16-14(19)5-8-20(16)12-6-9-24-10-7-12/h12-14,16H,3-11H2,1-2H3,(H,18,22)/t13-,14+,16-/m0/s1.
What are the key properties of methyl 3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate?
methyl 3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate has a molecular weight of 339.44 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate is sourced from PubChem (CID 45360816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).