1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-fluoropropan-1-one

C16H24FN3O2 — CID 131689663

IUPAC1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-fluoropropan-1-one
SMILESCn1cc(C[C@H]2[C@@H](OCC3CC3)CCN2C(=O)CCF)cn1
InChIInChI=1S/C16H24FN3O2/c1-19-10-13(9-18-19)8-14-15(22-11-12-2-3-12)5-7-20(14)16(21)4-6-17/h9-10,12,14-15H,2-8,11H2,1H3/t14-,15-/m0/s1
InChIKeyDETMFEUJGHSIOX-GJZGRUSLSA-N
MW309.38 g/mol
LogP1.72
Rot. Bonds7

About 1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-fluoropropan-1-one

1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-fluoropropan-1-one (PubChem CID 131689663) has the molecular formula C16H24FN3O2 and a molecular weight of 309.38 g/mol. Its IUPAC name is 1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-fluoropropan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-fluoropropan-1-one
PubChem CID131689663
Molecular FormulaC16H24FN3O2
Molecular Weight309.38 g/mol
Exact Mass309.19
IUPAC Name1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-fluoropropan-1-one
SMILESCn1cc(C[C@H]2[C@@H](OCC3CC3)CCN2C(=O)CCF)cn1
InChIInChI=1S/C16H24FN3O2/c1-19-10-13(9-18-19)8-14-15(22-11-12-2-3-12)5-7-20(14)16(21)4-6-17/h9-10,12,14-15H,2-8,11H2,1H3/t14-,15-/m0/s1
InChIKeyDETMFEUJGHSIOX-GJZGRUSLSA-N
XLogP1.72
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-fluoropropan-1-one?
The IUPAC name of 1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-fluoropropan-1-one (CID 131689663) is 1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-fluoropropan-1-one.
What is the SMILES notation for 1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-fluoropropan-1-one?
The canonical SMILES for 1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-fluoropropan-1-one is Cn1cc(C[C@H]2[C@@H](OCC3CC3)CCN2C(=O)CCF)cn1.
What is the InChIKey of 1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-fluoropropan-1-one?
The InChIKey is DETMFEUJGHSIOX-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-19-10-13(9-18-19)8-14-15(22-11-12-2-3-12)5-7-20(14)16(21)4-6-17/h9-10,12,14-15H,2-8,11H2,1H3/t14-,15-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-fluoropropan-1-one?
1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-fluoropropan-1-one has a molecular weight of 309.38 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-fluoropropan-1-one is sourced from PubChem (CID 131689663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).