[(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone

C18H30N4O2 — CID 97471012

IUPAC[(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
SMILESCC(C)N(C)[C@@H]1CCN(C(=O)[C@H]2CCCO2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C18H30N4O2/c1-13(2)21(4)15-7-8-22(18(23)17-6-5-9-24-17)16(15)10-14-11-19-20(3)12-14/h11-13,15-17H,5-10H2,1-4H3/t15-,16+,17-/m1/s1
InChIKeyFSDILFASCOPCST-IXDOHACOSA-N
MW334.46 g/mol
LogP1.45
Rot. Bonds5

About [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone

[(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone (PubChem CID 97471012) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
PubChem CID97471012
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name[(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
SMILESCC(C)N(C)[C@@H]1CCN(C(=O)[C@H]2CCCO2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C18H30N4O2/c1-13(2)21(4)15-7-8-22(18(23)17-6-5-9-24-17)16(15)10-14-11-19-20(3)12-14/h11-13,15-17H,5-10H2,1-4H3/t15-,16+,17-/m1/s1
InChIKeyFSDILFASCOPCST-IXDOHACOSA-N
XLogP1.45
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The IUPAC name of [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone (CID 97471012) is [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone.
What is the SMILES notation for [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The canonical SMILES for [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone is CC(C)N(C)[C@@H]1CCN(C(=O)[C@H]2CCCO2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The InChIKey is FSDILFASCOPCST-IXDOHACOSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-13(2)21(4)15-7-8-22(18(23)17-6-5-9-24-17)16(15)10-14-11-19-20(3)12-14/h11-13,15-17H,5-10H2,1-4H3/t15-,16+,17-/m1/s1.
What are the key properties of [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone?
[(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone has a molecular weight of 334.46 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[methyl(propan-2-yl)amino]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 97471012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).