methyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate

C18H22N2O2 — CID 95220274

IUPACmethyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc([C@H](C)N3CCCC3)c2)c[nH]1
InChIInChI=1S/C18H22N2O2/c1-13(20-8-3-4-9-20)14-6-5-7-15(10-14)16-11-17(19-12-16)18(21)22-2/h5-7,10-13,19H,3-4,8-9H2,1-2H3/t13-/m0/s1
InChIKeyPSTKLMLTLSLSTK-ZDUSSCGKSA-N
MW298.39 g/mol
LogP3.63
Rot. Bonds4

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

methyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 95220274) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate
PubChem CID95220274
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Namemethyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc([C@H](C)N3CCCC3)c2)c[nH]1
InChIInChI=1S/C18H22N2O2/c1-13(20-8-3-4-9-20)14-6-5-7-15(10-14)16-11-17(19-12-16)18(21)22-2/h5-7,10-13,19H,3-4,8-9H2,1-2H3/t13-/m0/s1
InChIKeyPSTKLMLTLSLSTK-ZDUSSCGKSA-N
XLogP3.63
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

formic acid;5-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridin-2-one
CID 154907704
2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid
CID 95213267
methyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate
CID 176548343
piperidin-1-yl-[4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenyl]methanone
CID 97438053
N,N-dimethyl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridine-2-carboxamide
CID 77092102
3-methoxy-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-1,2,4-triazole
CID 126437933
2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 122565779
4,6-dimethoxy-2-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine
CID 125442859
3-(1-pyrrolidin-1-ylethyl)phenol
CID 13017918
methyl 4-[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-1H-pyrrole-2-carboxylate
CID 126425036
6-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-quinazoline-2,4-dione
CID 95120206
4-methoxy-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidin-2-amine
CID 122560088

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate (CID 95220274) is methyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2cccc([C@H](C)N3CCCC3)c2)c[nH]1.
What is the InChIKey of methyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is PSTKLMLTLSLSTK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-13(20-8-3-4-9-20)14-6-5-7-15(10-14)16-11-17(19-12-16)18(21)22-2/h5-7,10-13,19H,3-4,8-9H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate?
methyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 95220274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).