3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid

C9H17N3O3 — CID 117234624

IUPAC3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)NCC1CCNC1
InChIInChI=1S/C9H17N3O3/c13-8(14)2-4-11-9(15)12-6-7-1-3-10-5-7/h7,10H,1-6H2,(H,13,14)(H2,11,12,15)
InChIKeySNPTUCUXNIWKRZ-UHFFFAOYSA-N
MW215.25 g/mol
LogP-0.63
Rot. Bonds5

About 3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid

3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid (PubChem CID 117234624) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid
PubChem CID117234624
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)NCC1CCNC1
InChIInChI=1S/C9H17N3O3/c13-8(14)2-4-11-9(15)12-6-7-1-3-10-5-7/h7,10H,1-6H2,(H,13,14)(H2,11,12,15)
InChIKeySNPTUCUXNIWKRZ-UHFFFAOYSA-N
XLogP-0.63
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxypropyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 117234379
1-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]urea
CID 59006471
2-(piperidin-4-ylmethylcarbamoylamino)acetic acid
CID 117234705
3-pyrrolidin-3-ylpropanoic acid
CID 12825648
3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297506
3-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methylcarbamoylamino]propanoic acid
CID 122018096
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103
2-fluoro-N-(pyrrolidin-3-ylmethyl)acetamide
CID 174605600
2,2-dimethyl-N-(pyrrolidin-3-ylmethyl)propanamide
CID 58790353
3,3,3-trifluoro-N-(pyrrolidin-3-ylmethyl)propanamide
CID 80564380
3-(thian-3-ylmethylcarbamoylamino)propanoic acid
CID 117235193
3-[(3,3-difluorocyclopentyl)methylcarbamoylamino]propanoic acid
CID 122012735

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid (CID 117234624) is 3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid is O=C(O)CCNC(=O)NCC1CCNC1.
What is the InChIKey of 3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is SNPTUCUXNIWKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3/c13-8(14)2-4-11-9(15)12-6-7-1-3-10-5-7/h7,10H,1-6H2,(H,13,14)(H2,11,12,15).
What are the key properties of 3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid?
3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 215.25 g/mol, XLogP of -0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 117234624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).