dimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate

C16H20N2O6 — CID 72911500

IUPACdimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)N2CCC[C@H]2CO)cc(C(=O)OC)c1
InChIInChI=1S/C16H20N2O6/c1-23-14(20)10-6-11(15(21)24-2)8-12(7-10)17-16(22)18-5-3-4-13(18)9-19/h6-8,13,19H,3-5,9H2,1-2H3,(H,17,22)/t13-/m0/s1
InChIKeyZXWKLIGAJPLMRF-ZDUSSCGKSA-N
MW336.34 g/mol
LogP1.25
Rot. Bonds4

About dimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 72911500) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is dimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID72911500
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Namedimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)N2CCC[C@H]2CO)cc(C(=O)OC)c1
InChIInChI=1S/C16H20N2O6/c1-23-14(20)10-6-11(15(21)24-2)8-12(7-10)17-16(22)18-5-3-4-13(18)9-19/h6-8,13,19H,3-5,9H2,1-2H3,(H,17,22)/t13-/m0/s1
InChIKeyZXWKLIGAJPLMRF-ZDUSSCGKSA-N
XLogP1.25
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111116955
2-(hydroxymethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 60582022
N-(4-acetylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 61409053
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409989
N-(3-acetylphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
CID 61346659
(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104512
(2R)-N-(3-chloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 47480669
(2S)-2-(hydroxymethyl)-N-[3-(3-methoxyphenyl)phenyl]pyrrolidine-1-carboxamide
CID 72849322
5-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]pyridine-3-carboxylic acid
CID 63157945
methyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate
CID 126816599
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78942782
(2R)-N-(4-bromo-3-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75468005

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate (CID 72911500) is dimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)N2CCC[C@H]2CO)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is ZXWKLIGAJPLMRF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-23-14(20)10-6-11(15(21)24-2)8-12(7-10)17-16(22)18-5-3-4-13(18)9-19/h6-8,13,19H,3-5,9H2,1-2H3,(H,17,22)/t13-/m0/s1.
What are the key properties of dimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 336.34 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 72911500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).