methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate

C16H18N2O4 — CID 95982482

IUPACmethyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC[C@H](O)c2cccn2C)cc1
InChIInChI=1S/C16H18N2O4/c1-18-9-3-4-13(18)14(19)10-17-15(20)11-5-7-12(8-6-11)16(21)22-2/h3-9,14,19H,10H2,1-2H3,(H,17,20)/t14-/m0/s1
InChIKeyPHYSPJQGKGULEO-AWEZNQCLSA-N
MW302.33 g/mol
LogP1.28
Rot. Bonds5

About methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate

methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate (PubChem CID 95982482) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate
PubChem CID95982482
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC[C@H](O)c2cccn2C)cc1
InChIInChI=1S/C16H18N2O4/c1-18-9-3-4-13(18)14(19)10-17-15(20)11-5-7-12(8-6-11)16(21)22-2/h3-9,14,19H,10H2,1-2H3,(H,17,20)/t14-/m0/s1
InChIKeyPHYSPJQGKGULEO-AWEZNQCLSA-N
XLogP1.28
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzamide
CID 90496212
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzamide
CID 90496187
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methoxybenzamide
CID 90496202
N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 95982465
N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]furan-2-carboxamide
CID 95982442
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide
CID 90496233
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 90496287
2-ethoxy-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzamide
CID 95982468
N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide
CID 95982457
methyl 4-[[2-hydroxy-2-(1-methylindol-5-yl)ethyl]carbamoyl]benzoate
CID 91817661
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]quinoxaline-2-carboxamide
CID 71781584
2-ethoxy-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]pyridine-3-carboxamide
CID 99873612

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate (CID 95982482) is methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC[C@H](O)c2cccn2C)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate?
The InChIKey is PHYSPJQGKGULEO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-18-9-3-4-13(18)14(19)10-17-15(20)11-5-7-12(8-6-11)16(21)22-2/h3-9,14,19H,10H2,1-2H3,(H,17,20)/t14-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate?
methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate has a molecular weight of 302.33 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate is sourced from PubChem (CID 95982482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).