3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid

C14H17Cl2N3O3 — CID 122009296

IUPAC3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NC1CCN(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H17Cl2N3O3/c15-11-2-1-10(7-12(11)16)19-6-4-9(8-19)18-14(22)17-5-3-13(20)21/h1-2,7,9H,3-6,8H2,(H,20,21)(H2,17,18,22)
InChIKeyUCIOIHUXJHEDMG-UHFFFAOYSA-N
MW346.21 g/mol
LogP2.35
Rot. Bonds5

About 3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid

3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid (PubChem CID 122009296) has the molecular formula C14H17Cl2N3O3 and a molecular weight of 346.21 g/mol. Its IUPAC name is 3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid
PubChem CID122009296
Molecular FormulaC14H17Cl2N3O3
Molecular Weight346.21 g/mol
Exact Mass345.06
IUPAC Name3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NC1CCN(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H17Cl2N3O3/c15-11-2-1-10(7-12(11)16)19-6-4-9(8-19)18-14(22)17-5-3-13(20)21/h1-2,7,9H,3-6,8H2,(H,20,21)(H2,17,18,22)
InChIKeyUCIOIHUXJHEDMG-UHFFFAOYSA-N
XLogP2.35
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoylamino]butanoic acid
CID 122009161
1-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122009300
1-(3,4-dichlorophenyl)-N-methylpyrrolidin-3-amine
CID 60860458
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-sulfamoylethyl)urea
CID 124608464
1-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
CID 124608563
1-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2,2-difluoroethyl)urea
CID 124608564
3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid
CID 117004291
1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(5-hydroxypentan-2-yl)urea
CID 110012736
1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 110012582
3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
CID 122066406
3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid
CID 22337271
5-oxo-5-[(1-phenylpyrrolidin-3-yl)amino]pentanoic acid
CID 110482682

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid (CID 122009296) is 3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)NC1CCN(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid?
The InChIKey is UCIOIHUXJHEDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O3/c15-11-2-1-10(7-12(11)16)19-6-4-9(8-19)18-14(22)17-5-3-13(20)21/h1-2,7,9H,3-6,8H2,(H,20,21)(H2,17,18,22).
What are the key properties of 3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid?
3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid has a molecular weight of 346.21 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122009296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).