(1R,5S)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C12H11NO3 — CID 12719822

IUPAC(1R,5S)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCOc1ccc([C@@]23C[C@@H]2C(=O)NC3=O)cc1
InChIInChI=1S/C12H11NO3/c1-16-8-4-2-7(3-5-8)12-6-9(12)10(14)13-11(12)15/h2-5,9H,6H2,1H3,(H,13,14,15)/t9-,12+/m1/s1
InChIKeyNFGZVNREIPIDST-SKDRFNHKSA-N
MW217.22 g/mol
LogP0.61
Rot. Bonds2

About (1R,5S)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

(1R,5S)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 12719822) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (1R,5S)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID12719822
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(1R,5S)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCOc1ccc([C@@]23C[C@@H]2C(=O)NC3=O)cc1
InChIInChI=1S/C12H11NO3/c1-16-8-4-2-7(3-5-8)12-6-9(12)10(14)13-11(12)15/h2-5,9H,6H2,1H3,(H,13,14,15)/t9-,12+/m1/s1
InChIKeyNFGZVNREIPIDST-SKDRFNHKSA-N
XLogP0.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-Pyrrolidinedione, 3-(4-(1-methylethoxy)phenyl)-
CID 214258
4-(4-Methoxyphenyl)-4-methyl-2,6-dioxopiperidine-3,5-dicarbonitrile
CID 268228
3-(4-Propoxybenzyl)piperidine-2,6-dione
CID 5096405
3-[(4-Butoxyphenyl)methyl]piperidine-2,6-dione
CID 3125332
4-(4-Methoxyphenyl)piperidine-2,6-dione
CID 1915442
3-(4-Ethoxyphenyl)pyrrolidine-2,5-dione
CID 4588471
4-(4-Methoxyphenyl)pyrrolidin-2-one
CID 4656224
3-(4-Isopropoxy-benzyl)-pyrrolidine-2,5-dione
CID 646428
3-(4-Butoxyphenyl)-2,5-pyrrolidinedione
CID 2835333
cis-(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;hydrochloride
CID 49797282
cis-(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;hydrochloride
CID 49797291
3-(4-Ethoxybenzyl)-2,6-piperidinedione
CID 2913314

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of (1R,5S)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 12719822) is (1R,5S)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for (1R,5S)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for (1R,5S)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is COc1ccc([C@@]23C[C@@H]2C(=O)NC3=O)cc1.
What is the InChIKey of (1R,5S)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is NFGZVNREIPIDST-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H11NO3/c1-16-8-4-2-7(3-5-8)12-6-9(12)10(14)13-11(12)15/h2-5,9H,6H2,1H3,(H,13,14,15)/t9-,12+/m1/s1.
What are the key properties of (1R,5S)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
(1R,5S)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 217.22 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 12719822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).