4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C21H27N3O3 — CID 164635502

IUPAC4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)N1CCC[C@H]1c1ccc(CN(C)C)cc1
InChIInChI=1S/C21H27N3O3/c1-13-18(14(2)22-19(13)21(26)27)20(25)24-11-5-6-17(24)16-9-7-15(8-10-16)12-23(3)4/h7-10,17,22H,5-6,11-12H2,1-4H3,(H,26,27)/t17-/m0/s1
InChIKeyWLXIRGZJUDPYKV-KRWDZBQOSA-N
MW369.47 g/mol
LogP3.37
Rot. Bonds5

About 4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 164635502) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID164635502
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)N1CCC[C@H]1c1ccc(CN(C)C)cc1
InChIInChI=1S/C21H27N3O3/c1-13-18(14(2)22-19(13)21(26)27)20(25)24-11-5-6-17(24)16-9-7-15(8-10-16)12-23(3)4/h7-10,17,22H,5-6,11-12H2,1-4H3,(H,26,27)/t17-/m0/s1
InChIKeyWLXIRGZJUDPYKV-KRWDZBQOSA-N
XLogP3.37
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-6-ethyl-1H-pyridin-2-one
CID 125179783
1-[5-[(2R)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 32626574
(3-amino-4-chloro-1H-pyrazol-5-yl)-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 77098141
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 70706627
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56873767
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 70709336
(4-chloro-1H-pyrrol-2-yl)-[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methanone
CID 126436777
[(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 97190267
1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone
CID 56758889
4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 131894796
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 70764712
3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one
CID 131916904

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 164635502) is 4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1C(=O)N1CCC[C@H]1c1ccc(CN(C)C)cc1.
What is the InChIKey of 4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is WLXIRGZJUDPYKV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-13-18(14(2)22-19(13)21(26)27)20(25)24-11-5-6-17(24)16-9-7-15(8-10-16)12-23(3)4/h7-10,17,22H,5-6,11-12H2,1-4H3,(H,26,27)/t17-/m0/s1.
What are the key properties of 4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 369.47 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 164635502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).