methyl 4-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-1H-pyrrole-2-carboxylate

C19H21N3O4 — CID 126425036

IUPACmethyl 4-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(=O)N3CC[C@H](NC(C)=O)C3)c2)c[nH]1
InChIInChI=1S/C19H21N3O4/c1-12(23)21-16-6-7-22(11-16)18(24)14-5-3-4-13(8-14)15-9-17(20-10-15)19(25)26-2/h3-5,8-10,16,20H,6-7,11H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeySIYAHYGNBHFZJG-INIZCTEOSA-N
MW355.39 g/mol
LogP1.82
Rot. Bonds4

About methyl 4-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-1H-pyrrole-2-carboxylate

methyl 4-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 126425036) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 4-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-1H-pyrrole-2-carboxylate
PubChem CID126425036
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namemethyl 4-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(=O)N3CC[C@H](NC(C)=O)C3)c2)c[nH]1
InChIInChI=1S/C19H21N3O4/c1-12(23)21-16-6-7-22(11-16)18(24)14-5-3-4-13(8-14)15-9-17(20-10-15)19(25)26-2/h3-5,8-10,16,20H,6-7,11H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeySIYAHYGNBHFZJG-INIZCTEOSA-N
XLogP1.82
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(2-methyl-4-pyridinyl)benzoyl]pyrrolidin-3-yl]acetamide
CID 118773574
N-[(3R)-1-[3-(2,4-dimethoxyphenyl)benzoyl]pyrrolidin-3-yl]acetamide
CID 125164313
5-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-N-methylfuran-2-carboxamide
CID 126452342
N-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 95051606
N-[(3R)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 95051605
N-[(3R)-1-[3-[6-(dimethylamino)pyrazin-2-yl]benzoyl]pyrrolidin-3-yl]acetamide
CID 125445185
N-[1-[3-(3-hydroxy-2-pyridinyl)benzoyl]piperidin-3-yl]acetamide
CID 121494225
N-[1-(3-fluorobenzoyl)piperidin-4-yl]acetamide
CID 49348900
methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate
CID 124575994
(3-methylpiperidin-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 110486725
N-[1-(2-oxo-1,3-dihydroindole-6-carbonyl)pyrrolidin-3-yl]acetamide
CID 102712694
methyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate
CID 95220274

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-1H-pyrrole-2-carboxylate (CID 126425036) is methyl 4-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2cccc(C(=O)N3CC[C@H](NC(C)=O)C3)c2)c[nH]1.
What is the InChIKey of methyl 4-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is SIYAHYGNBHFZJG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-12(23)21-16-6-7-22(11-16)18(24)14-5-3-4-13(8-14)15-9-17(20-10-15)19(25)26-2/h3-5,8-10,16,20H,6-7,11H2,1-2H3,(H,21,23)/t16-/m0/s1.
What are the key properties of methyl 4-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-1H-pyrrole-2-carboxylate?
methyl 4-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 126425036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).