1-[1-(3-amino-2-fluoropropyl)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)urea

C15H30F2N4O2 — CID 123263901

IUPAC1-[1-(3-amino-2-fluoropropyl)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NC1CC(COCCF)N(CC(F)CN)C1
InChIInChI=1S/C15H30F2N4O2/c1-11(2)7-19-15(22)20-13-5-14(10-23-4-3-16)21(9-13)8-12(17)6-18/h11-14H,3-10,18H2,1-2H3,(H2,19,20,22)
InChIKeyVWLCRSHVDQLZPT-UHFFFAOYSA-N
MW336.43 g/mol
LogP0.67
Rot. Bonds10

About 1-[1-(3-amino-2-fluoropropyl)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)urea

1-[1-(3-amino-2-fluoropropyl)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)urea (PubChem CID 123263901) has the molecular formula C15H30F2N4O2 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-[1-(3-amino-2-fluoropropyl)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[1-(3-amino-2-fluoropropyl)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)urea
PubChem CID123263901
Molecular FormulaC15H30F2N4O2
Molecular Weight336.43 g/mol
Exact Mass336.23
IUPAC Name1-[1-(3-amino-2-fluoropropyl)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NC1CC(COCCF)N(CC(F)CN)C1
InChIInChI=1S/C15H30F2N4O2/c1-11(2)7-19-15(22)20-13-5-14(10-23-4-3-16)21(9-13)8-12(17)6-18/h11-14H,3-10,18H2,1-2H3,(H2,19,20,22)
InChIKeyVWLCRSHVDQLZPT-UHFFFAOYSA-N
XLogP0.67
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-amino-2-fluoropropyl)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)urea?
The IUPAC name of 1-[1-(3-amino-2-fluoropropyl)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)urea (CID 123263901) is 1-[1-(3-amino-2-fluoropropyl)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-[1-(3-amino-2-fluoropropyl)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)urea?
The canonical SMILES for 1-[1-(3-amino-2-fluoropropyl)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)urea is CC(C)CNC(=O)NC1CC(COCCF)N(CC(F)CN)C1.
What is the InChIKey of 1-[1-(3-amino-2-fluoropropyl)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)urea?
The InChIKey is VWLCRSHVDQLZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F2N4O2/c1-11(2)7-19-15(22)20-13-5-14(10-23-4-3-16)21(9-13)8-12(17)6-18/h11-14H,3-10,18H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[1-(3-amino-2-fluoropropyl)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)urea?
1-[1-(3-amino-2-fluoropropyl)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)urea has a molecular weight of 336.43 g/mol, XLogP of 0.67, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-amino-2-fluoropropyl)-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)urea is sourced from PubChem (CID 123263901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).