ethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate

C16H29N3O2 — CID 63151346

IUPACethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate
SMILESCCOC(=O)C(CN1CCCN2CCCC2C1)NC1CC1
InChIInChI=1S/C16H29N3O2/c1-2-21-16(20)15(17-13-6-7-13)12-18-8-4-10-19-9-3-5-14(19)11-18/h13-15,17H,2-12H2,1H3
InChIKeyADGQZBJUPCYVLG-UHFFFAOYSA-N
MW295.43 g/mol
LogP0.84
Rot. Bonds6

About ethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate

ethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate (PubChem CID 63151346) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is ethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate
PubChem CID63151346
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Nameethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate
SMILESCCOC(=O)C(CN1CCCN2CCCC2C1)NC1CC1
InChIInChI=1S/C16H29N3O2/c1-2-21-16(20)15(17-13-6-7-13)12-18-8-4-10-19-9-3-5-14(19)11-18/h13-15,17H,2-12H2,1H3
InChIKeyADGQZBJUPCYVLG-UHFFFAOYSA-N
XLogP0.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate with MolForge

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Related Compounds

methyl 2-(cyclopropylamino)-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanoate
CID 63170968
ethyl 2-(ethylamino)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanoate
CID 63165522
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide
CID 63151183
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(cyclopropylamino)propanoic acid
CID 79935240
2-(cyclopropylamino)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanoic acid
CID 55159716
ethyl 2-(cyclopropylamino)-3-(3-methoxy-4-methylpiperidin-1-yl)propanoate
CID 102966348
ethyl 3-(4-cyclopentylpiperazin-1-yl)-2-methylpropanoate
CID 55068243
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-2-amine
CID 63150745
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid
CID 79945371
ethyl 2-(cyclopropylamino)-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propanoate
CID 81475150
ethyl 2-(cyclopropylamino)-4-(4,4-dimethylazepan-1-yl)butanoate
CID 65282142
(2R)-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-2-amine
CID 103934627

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate?
The IUPAC name of ethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate (CID 63151346) is ethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate.
What is the SMILES notation for ethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate?
The canonical SMILES for ethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate is CCOC(=O)C(CN1CCCN2CCCC2C1)NC1CC1.
What is the InChIKey of ethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate?
The InChIKey is ADGQZBJUPCYVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-2-21-16(20)15(17-13-6-7-13)12-18-8-4-10-19-9-3-5-14(19)11-18/h13-15,17H,2-12H2,1H3.
What are the key properties of ethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate?
ethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate has a molecular weight of 295.43 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate is sourced from PubChem (CID 63151346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).