3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid

C16H22N2O3 — CID 115340995

IUPAC3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid
SMILESCC1CN(C(=O)Nc2ccc(CCC(=O)O)cc2)CC1C
InChIInChI=1S/C16H22N2O3/c1-11-9-18(10-12(11)2)16(21)17-14-6-3-13(4-7-14)5-8-15(19)20/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyKHDQENDSTWITFF-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.82
Rot. Bonds4

About 3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid

3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid (PubChem CID 115340995) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid
PubChem CID115340995
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid
SMILESCC1CN(C(=O)Nc2ccc(CCC(=O)O)cc2)CC1C
InChIInChI=1S/C16H22N2O3/c1-11-9-18(10-12(11)2)16(21)17-14-6-3-13(4-7-14)5-8-15(19)20/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyKHDQENDSTWITFF-UHFFFAOYSA-N
XLogP2.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[(4-aminopiperidine-1-carbonyl)amino]phenyl]propanoic acid
CID 115340764
3-[4-[(2-methylcyclopropyl)carbamoylamino]phenyl]propanoic acid
CID 115340883
2-[4-[(3,5-dimethylpiperidine-1-carbonyl)amino]phenyl]acetic acid
CID 61191743
(2R,6R)-2,6-dimethyl-N-[4-(2-methylsulfanylethyl)phenyl]morpholine-4-carboxamide
CID 95315876
2-[1-[(4-butylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617432
(2R,6S)-N-[4-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 51983955
3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 84758638
3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280
N-[4-[1-(ethylamino)ethyl]phenyl]-3,4-dimethylpyrrolidine-1-carboxamide
CID 79179400
2-[4-[(3,4-dimethylpiperazine-1-carbonyl)amino]phenyl]acetic acid
CID 63605276
3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid
CID 115340776
3-[4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]phenyl]propanoic acid
CID 119252463

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid (CID 115340995) is 3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid is CC1CN(C(=O)Nc2ccc(CCC(=O)O)cc2)CC1C.
What is the InChIKey of 3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is KHDQENDSTWITFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-9-18(10-12(11)2)16(21)17-14-6-3-13(4-7-14)5-8-15(19)20/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid?
3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 115340995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).