methyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate

C14H17ClN2O4 — CID 126816599

IUPACmethyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1c(Cl)cccc1NC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C14H17ClN2O4/c1-21-13(19)12-10(15)5-2-6-11(12)16-14(20)17-7-3-4-9(17)8-18/h2,5-6,9,18H,3-4,7-8H2,1H3,(H,16,20)/t9-/m0/s1
InChIKeyDMFICMODWCFIFZ-VIFPVBQESA-N
MW312.75 g/mol
LogP2.12
Rot. Bonds3

About methyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate

methyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate (PubChem CID 126816599) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is methyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate
PubChem CID126816599
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Namemethyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1c(Cl)cccc1NC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C14H17ClN2O4/c1-21-13(19)12-10(15)5-2-6-11(12)16-14(20)17-7-3-4-9(17)8-18/h2,5-6,9,18H,3-4,7-8H2,1H3,(H,16,20)/t9-/m0/s1
InChIKeyDMFICMODWCFIFZ-VIFPVBQESA-N
XLogP2.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(hydroxymethyl)-N-(2-propylphenyl)pyrrolidine-1-carboxamide
CID 111116843
methyl 2-chloro-6-(cyclopropanecarbonylamino)benzoate
CID 141100148
2-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)pyrrolidine-1-carboxamide
CID 154749331
dimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate
CID 72911500
2-(hydroxymethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 60582022
(2R)-2-(hydroxymethyl)-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 97283810
(2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide
CID 97084478
(2R)-N-(3-chloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 47480669
2-[2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenoxy]acetic acid
CID 63747068
(2R)-N-(3-chloro-2-propan-2-yloxyphenyl)-2-(methoxymethyl)piperidine-1-carboxamide
CID 97436050
(2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111116955
4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409900

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate (CID 126816599) is methyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate is COC(=O)c1c(Cl)cccc1NC(=O)N1CCC[C@H]1CO.
What is the InChIKey of methyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate?
The InChIKey is DMFICMODWCFIFZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-21-13(19)12-10(15)5-2-6-11(12)16-14(20)17-7-3-4-9(17)8-18/h2,5-6,9,18H,3-4,7-8H2,1H3,(H,16,20)/t9-/m0/s1.
What are the key properties of methyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate?
methyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate has a molecular weight of 312.75 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 126816599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).