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

C12H25FN4O — CID 89492899

IUPAC1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)N[C@@H]1CCN(C[C@@H](F)CN)C1
InChIInChI=1S/C12H25FN4O/c1-12(2,3)16-11(18)15-10-4-5-17(8-10)7-9(13)6-14/h9-10H,4-8,14H2,1-3H3,(H2,15,16,18)/t9-,10+/m0/s1
InChIKeyLICAITQIABGPLQ-VHSXEESVSA-N
MW260.36 g/mol
LogP0.46
Rot. Bonds4

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

1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-tert-butylurea (PubChem CID 89492899) has the molecular formula C12H25FN4O and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-tert-butylurea
PubChem CID89492899
Molecular FormulaC12H25FN4O
Molecular Weight260.36 g/mol
Exact Mass260.20
IUPAC Name1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)N[C@@H]1CCN(C[C@@H](F)CN)C1
InChIInChI=1S/C12H25FN4O/c1-12(2,3)16-11(18)15-10-4-5-17(8-10)7-9(13)6-14/h9-10H,4-8,14H2,1-3H3,(H2,15,16,18)/t9-,10+/m0/s1
InChIKeyLICAITQIABGPLQ-VHSXEESVSA-N
XLogP0.46
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.46
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-tert-butylurea?
The IUPAC name of 1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-tert-butylurea (CID 89492899) is 1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-tert-butylurea?
The canonical SMILES for 1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-tert-butylurea is CC(C)(C)NC(=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-tert-butylurea?
The InChIKey is LICAITQIABGPLQ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H25FN4O/c1-12(2,3)16-11(18)15-10-4-5-17(8-10)7-9(13)6-14/h9-10H,4-8,14H2,1-3H3,(H2,15,16,18)/t9-,10+/m0/s1.
What are the key properties of 1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-tert-butylurea?
1-[(3R)-1-[(2S)-3-amino-2-fluoropropyl]pyrrolidin-3-yl]-3-tert-butylurea has a molecular weight of 260.36 g/mol, XLogP of 0.46, 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-tert-butylurea is sourced from PubChem (CID 89492899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).