methyl 3-[4-(2,5-dimethyl-3H-pyrrol-4-yl)phenyl]-3-formamidopropanoate;pyrrolidin-3-ol

C21H29N3O4 — CID 176573046

IUPACmethyl 3-[4-(2,5-dimethyl-3H-pyrrol-4-yl)phenyl]-3-formamidopropanoate;pyrrolidin-3-ol
SMILESCOC(=O)CC(NC=O)c1ccc(C2=C(C)N=C(C)C2)cc1.OC1CCNC1
InChIInChI=1S/C17H20N2O3.C4H9NO/c1-11-8-15(12(2)19-11)13-4-6-14(7-5-13)16(18-10-20)9-17(21)22-3;6-4-1-2-5-3-4/h4-7,10,16H,8-9H2,1-3H3,(H,18,20);4-6H,1-3H2
InChIKeyWPBRQTLYDWVLHU-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.97
Rot. Bonds6

About methyl 3-[4-(2,5-dimethyl-3H-pyrrol-4-yl)phenyl]-3-formamidopropanoate;pyrrolidin-3-ol

methyl 3-[4-(2,5-dimethyl-3H-pyrrol-4-yl)phenyl]-3-formamidopropanoate;pyrrolidin-3-ol (PubChem CID 176573046) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 3-[4-(2,5-dimethyl-3H-pyrrol-4-yl)phenyl]-3-formamidopropanoate;pyrrolidin-3-ol.

Molecular Properties

Compound Namemethyl 3-[4-(2,5-dimethyl-3H-pyrrol-4-yl)phenyl]-3-formamidopropanoate;pyrrolidin-3-ol
PubChem CID176573046
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Namemethyl 3-[4-(2,5-dimethyl-3H-pyrrol-4-yl)phenyl]-3-formamidopropanoate;pyrrolidin-3-ol
SMILESCOC(=O)CC(NC=O)c1ccc(C2=C(C)N=C(C)C2)cc1.OC1CCNC1
InChIInChI=1S/C17H20N2O3.C4H9NO/c1-11-8-15(12(2)19-11)13-4-6-14(7-5-13)16(18-10-20)9-17(21)22-3;6-4-1-2-5-3-4/h4-7,10,16H,8-9H2,1-3H3,(H,18,20);4-6H,1-3H2
InChIKeyWPBRQTLYDWVLHU-UHFFFAOYSA-N
XLogP1.97
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,4R)-2-[4-(3-amino-3-oxopropyl)phenyl]-4-hydroxypyrrolidine-1-carboxylate
CID 142084345
tert-butyl (2R,4R)-2-[4-[(2R)-4-amino-4-oxobutan-2-yl]phenyl]-4-hydroxypyrrolidine-1-carboxylate
CID 142084358
ethane;3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142084360
3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]propanoic acid
CID 142084366
(3R)-3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 148950257
CID 153405105
CID 153405105
6-[4-[2-[(4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-5-oxo-3H-pyrrol-4-yl]phenyl]-1-methylpyridin-2-one;hydrochloride
CID 158345732
tert-butyl (2R,4R)-2-[4-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-4-hydroxypyrrolidine-1-carboxylate
CID 11223493
tert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate
CID 11409564
2-[1-[3-Acetamido-3-(4-methylphenyl)propanoyl]-4-methoxypyrrolidin-2-yl]acetic acid
CID 121964546
3-[4-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142084361
CID 153405106
CID 153405106

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,5-dimethyl-3H-pyrrol-4-yl)phenyl]-3-formamidopropanoate;pyrrolidin-3-ol?
The IUPAC name of methyl 3-[4-(2,5-dimethyl-3H-pyrrol-4-yl)phenyl]-3-formamidopropanoate;pyrrolidin-3-ol (CID 176573046) is methyl 3-[4-(2,5-dimethyl-3H-pyrrol-4-yl)phenyl]-3-formamidopropanoate;pyrrolidin-3-ol.
What is the SMILES notation for methyl 3-[4-(2,5-dimethyl-3H-pyrrol-4-yl)phenyl]-3-formamidopropanoate;pyrrolidin-3-ol?
The canonical SMILES for methyl 3-[4-(2,5-dimethyl-3H-pyrrol-4-yl)phenyl]-3-formamidopropanoate;pyrrolidin-3-ol is COC(=O)CC(NC=O)c1ccc(C2=C(C)N=C(C)C2)cc1.OC1CCNC1.
What is the InChIKey of methyl 3-[4-(2,5-dimethyl-3H-pyrrol-4-yl)phenyl]-3-formamidopropanoate;pyrrolidin-3-ol?
The InChIKey is WPBRQTLYDWVLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3.C4H9NO/c1-11-8-15(12(2)19-11)13-4-6-14(7-5-13)16(18-10-20)9-17(21)22-3;6-4-1-2-5-3-4/h4-7,10,16H,8-9H2,1-3H3,(H,18,20);4-6H,1-3H2.
What are the key properties of methyl 3-[4-(2,5-dimethyl-3H-pyrrol-4-yl)phenyl]-3-formamidopropanoate;pyrrolidin-3-ol?
methyl 3-[4-(2,5-dimethyl-3H-pyrrol-4-yl)phenyl]-3-formamidopropanoate;pyrrolidin-3-ol has a molecular weight of 387.48 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,5-dimethyl-3H-pyrrol-4-yl)phenyl]-3-formamidopropanoate;pyrrolidin-3-ol is sourced from PubChem (CID 176573046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).