cyclobutyl-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone

C14H21N3O2 — CID 97470658

IUPACcyclobutyl-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCn1cc(C[C@H]2[C@@H](O)CCN2C(=O)C2CCC2)cn1
InChIInChI=1S/C14H21N3O2/c1-16-9-10(8-15-16)7-12-13(18)5-6-17(12)14(19)11-3-2-4-11/h8-9,11-13,18H,2-7H2,1H3/t12-,13-/m0/s1
InChIKeyVVEBJRKZVICMSO-STQMWFEESA-N
MW263.34 g/mol
LogP0.72
Rot. Bonds3

About cyclobutyl-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone

cyclobutyl-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 97470658) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is cyclobutyl-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID97470658
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Namecyclobutyl-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCn1cc(C[C@H]2[C@@H](O)CCN2C(=O)C2CCC2)cn1
InChIInChI=1S/C14H21N3O2/c1-16-9-10(8-15-16)7-12-13(18)5-6-17(12)14(19)11-3-2-4-11/h8-9,11-13,18H,2-7H2,1H3/t12-,13-/m0/s1
InChIKeyVVEBJRKZVICMSO-STQMWFEESA-N
XLogP0.72
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclobutyl-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone (CID 97470658) is cyclobutyl-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone is Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)C2CCC2)cn1.
What is the InChIKey of cyclobutyl-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is VVEBJRKZVICMSO-STQMWFEESA-N. The full InChI is InChI=1S/C14H21N3O2/c1-16-9-10(8-15-16)7-12-13(18)5-6-17(12)14(19)11-3-2-4-11/h8-9,11-13,18H,2-7H2,1H3/t12-,13-/m0/s1.
What are the key properties of cyclobutyl-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
cyclobutyl-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 263.34 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97470658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).