1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea

C13H27FN4O2 — CID 89495126

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1C[C@@H](COCCF)N(C[C@@H](C)CN)C1
InChIInChI=1S/C13H27FN4O2/c1-10(6-15)7-18-8-11(17-13(19)16-2)5-12(18)9-20-4-3-14/h10-12H,3-9,15H2,1-2H3,(H2,16,17,19)/t10-,11+,12-/m0/s1
InChIKeyGOZMVNUSPFCXDI-TUAOUCFPSA-N
MW290.38 g/mol
LogP-0.06
Rot. Bonds8

About 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea (PubChem CID 89495126) has the molecular formula C13H27FN4O2 and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea
PubChem CID89495126
Molecular FormulaC13H27FN4O2
Molecular Weight290.38 g/mol
Exact Mass290.21
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1C[C@@H](COCCF)N(C[C@@H](C)CN)C1
InChIInChI=1S/C13H27FN4O2/c1-10(6-15)7-18-8-11(17-13(19)16-2)5-12(18)9-20-4-3-14/h10-12H,3-9,15H2,1-2H3,(H2,16,17,19)/t10-,11+,12-/m0/s1
InChIKeyGOZMVNUSPFCXDI-TUAOUCFPSA-N
XLogP-0.06
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 5-0.06
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-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea (CID 89495126) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea is CNC(=O)N[C@@H]1C[C@@H](COCCF)N(C[C@@H](C)CN)C1.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea?
The InChIKey is GOZMVNUSPFCXDI-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H27FN4O2/c1-10(6-15)7-18-8-11(17-13(19)16-2)5-12(18)9-20-4-3-14/h10-12H,3-9,15H2,1-2H3,(H2,16,17,19)/t10-,11+,12-/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea has a molecular weight of 290.38 g/mol, XLogP of -0.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea is sourced from PubChem (CID 89495126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).