6-(hydroxymethyl)-3-[2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C9H14N2O3 — CID 115071487

IUPAC6-(hydroxymethyl)-3-[2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCNCCN1C(=O)C2C(CO)C2C1=O
InChIInChI=1S/C9H14N2O3/c1-10-2-3-11-8(13)6-5(4-12)7(6)9(11)14/h5-7,10,12H,2-4H2,1H3
InChIKeyJUTXRGCEAQYUTA-UHFFFAOYSA-N
MW198.22 g/mol
LogP-1.57
Rot. Bonds4

About 6-(hydroxymethyl)-3-[2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

6-(hydroxymethyl)-3-[2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 115071487) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3-[2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name6-(hydroxymethyl)-3-[2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID115071487
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name6-(hydroxymethyl)-3-[2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCNCCN1C(=O)C2C(CO)C2C1=O
InChIInChI=1S/C9H14N2O3/c1-10-2-3-11-8(13)6-5(4-12)7(6)9(11)14/h5-7,10,12H,2-4H2,1H3
InChIKeyJUTXRGCEAQYUTA-UHFFFAOYSA-N
XLogP-1.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(hydroxymethyl)-3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115010058
3-methyl-1-[2-(methylamino)ethyl]pyrrolidine-2,5-dione
CID 54496273
4-[2-(methylamino)ethyl]thiomorpholine-3,5-dione
CID 104570982
1,3-bis[2-(methylamino)ethyl]-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 167197840
2-methyl-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61387963
3,3-dimethyl-1-[2-(methylamino)ethyl]pyrrolidine-2,5-dione
CID 65297434
N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]piperidine-4-carboxamide
CID 119340858
3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115010071
(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide
CID 119340850
dimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 11967334
6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009877
1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea
CID 142400579

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-3-[2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 6-(hydroxymethyl)-3-[2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 115071487) is 6-(hydroxymethyl)-3-[2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 6-(hydroxymethyl)-3-[2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 6-(hydroxymethyl)-3-[2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CNCCN1C(=O)C2C(CO)C2C1=O.
What is the InChIKey of 6-(hydroxymethyl)-3-[2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is JUTXRGCEAQYUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-10-2-3-11-8(13)6-5(4-12)7(6)9(11)14/h5-7,10,12H,2-4H2,1H3.
What are the key properties of 6-(hydroxymethyl)-3-[2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
6-(hydroxymethyl)-3-[2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 198.22 g/mol, XLogP of -1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-3-[2-(methylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 115071487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).