methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate

C16H22N2O4 — CID 94124279

IUPACmethyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)NC[C@@H]2CCOC2)cc1
InChIInChI=1S/C16H22N2O4/c1-18(16(20)17-9-13-7-8-22-11-13)10-12-3-5-14(6-4-12)15(19)21-2/h3-6,13H,7-11H2,1-2H3,(H,17,20)/t13-/m0/s1
InChIKeyBHGXFJQFNWMKEA-ZDUSSCGKSA-N
MW306.36 g/mol
LogP1.65
Rot. Bonds5

About methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate

methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate (PubChem CID 94124279) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate
PubChem CID94124279
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)NC[C@@H]2CCOC2)cc1
InChIInChI=1S/C16H22N2O4/c1-18(16(20)17-9-13-7-8-22-11-13)10-12-3-5-14(6-4-12)15(19)21-2/h3-6,13H,7-11H2,1-2H3,(H,17,20)/t13-/m0/s1
InChIKeyBHGXFJQFNWMKEA-ZDUSSCGKSA-N
XLogP1.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate with MolForge

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Related Compounds

1-[(3,5-dichlorophenyl)methyl]-1-methyl-3-[[(3S)-oxolan-3-yl]methyl]urea
CID 94198918
methyl 4-[2-(oxan-3-ylmethylamino)-2-oxoethyl]benzoate
CID 122151417
methyl 4-[2-[[(3R)-oxan-3-yl]methylamino]-2-oxoethyl]benzoate
CID 125144263
1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 94124276
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 86777646
methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate
CID 43684495
methyl 4-[(oxan-4-ylamino)methyl]benzoate
CID 43609902
3-(dimethylamino)-N-(oxolan-3-ylmethyl)benzamide
CID 47179453
1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 86777647
methyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate
CID 102556392
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 111306025
4-[(dimethylamino)methyl]-N-(oxolan-3-ylmethyl)aniline
CID 43747336

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate (CID 94124279) is methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)NC[C@@H]2CCOC2)cc1.
What is the InChIKey of methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate?
The InChIKey is BHGXFJQFNWMKEA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-18(16(20)17-9-13-7-8-22-11-13)10-12-3-5-14(6-4-12)15(19)21-2/h3-6,13H,7-11H2,1-2H3,(H,17,20)/t13-/m0/s1.
What are the key properties of methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate?
methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate has a molecular weight of 306.36 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate is sourced from PubChem (CID 94124279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).