1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-methylurea

C9H19FN4O — CID 89495105

IUPAC1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1CCN(C[C@@H](F)CN)C1
InChIInChI=1S/C9H19FN4O/c1-12-9(15)13-8-2-3-14(6-8)5-7(10)4-11/h7-8H,2-6,11H2,1H3,(H2,12,13,15)/t7-,8+/m0/s1
InChIKeyJWNOHHWTEQUNTE-JGVFFNPUSA-N
MW218.28 g/mol
LogP-0.71
Rot. Bonds4

About 1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-methylurea

1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-methylurea (PubChem CID 89495105) has the molecular formula C9H19FN4O and a molecular weight of 218.28 g/mol. Its IUPAC name is 1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-methylurea
PubChem CID89495105
Molecular FormulaC9H19FN4O
Molecular Weight218.28 g/mol
Exact Mass218.15
IUPAC Name1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1CCN(C[C@@H](F)CN)C1
InChIInChI=1S/C9H19FN4O/c1-12-9(15)13-8-2-3-14(6-8)5-7(10)4-11/h7-8H,2-6,11H2,1H3,(H2,12,13,15)/t7-,8+/m0/s1
InChIKeyJWNOHHWTEQUNTE-JGVFFNPUSA-N
XLogP-0.71
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-methylurea?
The IUPAC name of 1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-methylurea (CID 89495105) is 1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-methylurea?
The canonical SMILES for 1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-methylurea is CNC(=O)N[C@@H]1CCN(C[C@@H](F)CN)C1.
What is the InChIKey of 1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-methylurea?
The InChIKey is JWNOHHWTEQUNTE-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H19FN4O/c1-12-9(15)13-8-2-3-14(6-8)5-7(10)4-11/h7-8H,2-6,11H2,1H3,(H2,12,13,15)/t7-,8+/m0/s1.
What are the key properties of 1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-methylurea?
1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-methylurea has a molecular weight of 218.28 g/mol, XLogP of -0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-methylurea is sourced from PubChem (CID 89495105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).