methyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate

C12H21F3N4O2 — CID 111915813

IUPACmethyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H21F3N4O2/c1-16-11(17-5-3-10(20)21-2)18-9-4-6-19(7-9)8-12(13,14)15/h9H,3-8H2,1-2H3,(H2,16,17,18)
InChIKeyCVEXMLBSONHLBC-UHFFFAOYSA-N
MW310.32 g/mol
LogP0.35
Rot. Bonds5

About methyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate

methyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate (PubChem CID 111915813) has the molecular formula C12H21F3N4O2 and a molecular weight of 310.32 g/mol. Its IUPAC name is methyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate
PubChem CID111915813
Molecular FormulaC12H21F3N4O2
Molecular Weight310.32 g/mol
Exact Mass310.16
IUPAC Namemethyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H21F3N4O2/c1-16-11(17-5-3-10(20)21-2)18-9-4-6-19(7-9)8-12(13,14)15/h9H,3-8H2,1-2H3,(H2,16,17,18)
InChIKeyCVEXMLBSONHLBC-UHFFFAOYSA-N
XLogP0.35
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate
CID 111913888
3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111914156
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914296
1-hexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111160937
N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111916094
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914520
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914960
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111390797
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 97214100
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 84584164
2-methyl-1-(2-morpholin-4-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111085566
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915288

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate (CID 111915813) is methyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of methyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate?
The InChIKey is CVEXMLBSONHLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O2/c1-16-11(17-5-3-10(20)21-2)18-9-4-6-19(7-9)8-12(13,14)15/h9H,3-8H2,1-2H3,(H2,16,17,18).
What are the key properties of methyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate?
methyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate has a molecular weight of 310.32 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111915813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).