methyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate

C14H27N3O2 — CID 63151003

IUPACmethyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)(N)CCN1CCCN2CCCC2C1
InChIInChI=1S/C14H27N3O2/c1-14(15,13(18)19-2)6-10-16-7-4-9-17-8-3-5-12(17)11-16/h12H,3-11,15H2,1-2H3
InChIKeyQOYPOYMSOHUFJW-UHFFFAOYSA-N
MW269.39 g/mol
LogP0.44
Rot. Bonds4

About methyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate

methyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate (PubChem CID 63151003) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is methyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate
PubChem CID63151003
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Namemethyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)(N)CCN1CCCN2CCCC2C1
InChIInChI=1S/C14H27N3O2/c1-14(15,13(18)19-2)6-10-16-7-4-9-17-8-3-5-12(17)11-16/h12H,3-11,15H2,1-2H3
InChIKeyQOYPOYMSOHUFJW-UHFFFAOYSA-N
XLogP0.44
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-2-amine
CID 64682484
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(ethylamino)-2-methylbutanamide
CID 63151089
methyl 2-amino-2-methyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pentanoate
CID 63170970
methyl 2-amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butanoate
CID 55152396
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-amino-2-methylpentanoic acid
CID 79945932
methyl 3-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanoate
CID 95154053
methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate
CID 79163888
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylbutanoic acid
CID 79936530
methyl 2-amino-2-methyl-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pentanoate
CID 79946066
methyl 2-amino-4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbutanoate
CID 63971410
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(cyclopropylamino)-2-methylbutanamide
CID 79916763
2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanamide
CID 63151182

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate?
The IUPAC name of methyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate (CID 63151003) is methyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate.
What is the SMILES notation for methyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate?
The canonical SMILES for methyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate is COC(=O)C(C)(N)CCN1CCCN2CCCC2C1.
What is the InChIKey of methyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate?
The InChIKey is QOYPOYMSOHUFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-14(15,13(18)19-2)6-10-16-7-4-9-17-8-3-5-12(17)11-16/h12H,3-11,15H2,1-2H3.
What are the key properties of methyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate?
methyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate has a molecular weight of 269.39 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate is sourced from PubChem (CID 63151003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).