3-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methylamino]cyclobut-3-ene-1,2-dione

C17H19NO3 — CID 92686737

IUPAC3-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methylamino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(-c2c(NC[C@@H]3CCCO3)c(=O)c2=O)cc1C
InChIInChI=1S/C17H19NO3/c1-10-5-6-12(8-11(10)2)14-15(17(20)16(14)19)18-9-13-4-3-7-21-13/h5-6,8,13,18H,3-4,7,9H2,1-2H3/t13-/m0/s1
InChIKeyGGDWSWMYWCPXIL-ZDUSSCGKSA-N
MW285.34 g/mol
LogP2.16
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methylamino]cyclobut-3-ene-1,2-dione

3-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 92686737) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methylamino]cyclobut-3-ene-1,2-dione
PubChem CID92686737
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methylamino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(-c2c(NC[C@@H]3CCCO3)c(=O)c2=O)cc1C
InChIInChI=1S/C17H19NO3/c1-10-5-6-12(8-11(10)2)14-15(17(20)16(14)19)18-9-13-4-3-7-21-13/h5-6,8,13,18H,3-4,7,9H2,1-2H3/t13-/m0/s1
InChIKeyGGDWSWMYWCPXIL-ZDUSSCGKSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
CID 20921711
3-(oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25205594
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 28585976
2,5-dimethyl-N-(oxan-2-ylmethyl)aniline
CID 43403445
2-N-(3,4-dimethylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935650
N-[(3,4-dimethylphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 55014332
2-methyl-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 113198023
2-N-(2,6-dimethylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935652
3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63187467
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 17396987
2-N-(4-methylphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935644
4-methyl-N-[4-(oxolan-2-ylmethylamino)phenyl]benzenesulfonamide
CID 112981233

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methylamino]cyclobut-3-ene-1,2-dione (CID 92686737) is 3-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methylamino]cyclobut-3-ene-1,2-dione is Cc1ccc(-c2c(NC[C@@H]3CCCO3)c(=O)c2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is GGDWSWMYWCPXIL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19NO3/c1-10-5-6-12(8-11(10)2)14-15(17(20)16(14)19)18-9-13-4-3-7-21-13/h5-6,8,13,18H,3-4,7,9H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methylamino]cyclobut-3-ene-1,2-dione?
3-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 285.34 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 92686737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).