(2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one

C11H21N3O — CID 63151458

IUPAC(2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
SMILESC[C@H](N)C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C11H21N3O/c1-9(12)11(15)14-7-3-6-13-5-2-4-10(13)8-14/h9-10H,2-8,12H2,1H3/t9-,10?/m0/s1
InChIKeySKWZOSIVWFMXHE-RGURZIINSA-N
MW211.31 g/mol
LogP0.03
Rot. Bonds1

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

(2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one (PubChem CID 63151458) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is (2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
PubChem CID63151458
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name(2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
SMILESC[C@H](N)C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C11H21N3O/c1-9(12)11(15)14-7-3-6-13-5-2-4-10(13)8-14/h9-10H,2-8,12H2,1H3/t9-,10?/m0/s1
InChIKeySKWZOSIVWFMXHE-RGURZIINSA-N
XLogP0.03
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 63151715
(2R)-2-amino-1-(3-piperidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 78925476
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid
CID 114898402
4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one
CID 80544959
2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 107904621
3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one
CID 63151719
(2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride
CID 119858299
2-amino-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one;hydrochloride
CID 130694728
2-amino-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 61041479
2-amino-1-(3-chloropiperidin-1-yl)propan-1-one
CID 77143696
2-amino-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43503084
(2S)-2-amino-1-[(3R)-3-hydroxypiperidin-1-yl]propan-1-one
CID 93086372

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one (CID 63151458) is (2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one is C[C@H](N)C(=O)N1CCCN2CCCC2C1.
What is the InChIKey of (2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one?
The InChIKey is SKWZOSIVWFMXHE-RGURZIINSA-N. The full InChI is InChI=1S/C11H21N3O/c1-9(12)11(15)14-7-3-6-13-5-2-4-10(13)8-14/h9-10H,2-8,12H2,1H3/t9-,10?/m0/s1.
What are the key properties of (2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one?
(2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one has a molecular weight of 211.31 g/mol, XLogP of 0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one is sourced from PubChem (CID 63151458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).