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

C17H31N3O3 — CID 45360810

IUPACmethyl 3-[(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-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](CCN2CC(C)(C)C)N1C
InChIInChI=1S/C17H31N3O3/c1-17(2,3)11-20-9-8-13-15(20)16(22)18-10-12(19(13)4)6-7-14(21)23-5/h12-13,15H,6-11H2,1-5H3,(H,18,22)/t12-,13+,15-/m0/s1
InChIKeyFEWIKYCBXRZLAQ-GUTXKFCHSA-N
MW325.45 g/mol
LogP0.86
Rot. Bonds4

About methyl 3-[(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-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)-6-(2,2-dimethylpropyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate (PubChem CID 45360810) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is methyl 3-[(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-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)-6-(2,2-dimethylpropyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
PubChem CID45360810
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Namemethyl 3-[(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-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](CCN2CC(C)(C)C)N1C
InChIInChI=1S/C17H31N3O3/c1-17(2,3)11-20-9-8-13-15(20)16(22)18-10-12(19(13)4)6-7-14(21)23-5/h12-13,15H,6-11H2,1-5H3,(H,18,22)/t12-,13+,15-/m0/s1
InChIKeyFEWIKYCBXRZLAQ-GUTXKFCHSA-N
XLogP0.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-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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Launch Full Analysis

Related Compounds

methyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
CID 163154014
methyl 3-[6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
CID 75111601
methyl 1-[3-[6-(cyclopropylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
CID 75111940
4-[[(2R,5aR,8aR)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 162806976
methyl 1-[3-[6-[(4-fluorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
CID 75111934
3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 45361015
(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 162796510
4-[[(2S,5aS,8aS)-1-methyl-5-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 163139779
3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-prop-2-ynylpropanamide
CID 45361136
4-[[(2S,5aS,8aR)-2-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 45360924
3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-(pyridin-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 163123373
(2S,5aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360861

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-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)-6-(2,2-dimethylpropyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate (CID 45360810) is methyl 3-[(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-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)-6-(2,2-dimethylpropyl)-1-methyl-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)-6-(2,2-dimethylpropyl)-1-methyl-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](CCN2CC(C)(C)C)N1C.
What is the InChIKey of methyl 3-[(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate?
The InChIKey is FEWIKYCBXRZLAQ-GUTXKFCHSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-17(2,3)11-20-9-8-13-15(20)16(22)18-10-12(19(13)4)6-7-14(21)23-5/h12-13,15H,6-11H2,1-5H3,(H,18,22)/t12-,13+,15-/m0/s1.
What are the key properties of methyl 3-[(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-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)-6-(2,2-dimethylpropyl)-1-methyl-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 325.45 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-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 45360810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).