tert-butyl (3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidine-3-carboxylate

C14H23N3O2 — CID 122164061

IUPACtert-butyl (3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidine-3-carboxylate
SMILESCc1c([C@@H]2CNC[C@H]2C(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C14H23N3O2/c1-9-10(8-16-17(9)5)11-6-15-7-12(11)13(18)19-14(2,3)4/h8,11-12,15H,6-7H2,1-5H3/t11-,12+/m0/s1
InChIKeyANSXENIQCWFTMP-NWDGAFQWSA-N
MW265.36 g/mol
LogP1.37
Rot. Bonds2

About tert-butyl (3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidine-3-carboxylate

tert-butyl (3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidine-3-carboxylate (PubChem CID 122164061) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidine-3-carboxylate
PubChem CID122164061
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Nametert-butyl (3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidine-3-carboxylate
SMILESCc1c([C@@H]2CNC[C@H]2C(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C14H23N3O2/c1-9-10(8-16-17(9)5)11-6-15-7-12(11)13(18)19-14(2,3)4/h8,11-12,15H,6-7H2,1-5H3/t11-,12+/m0/s1
InChIKeyANSXENIQCWFTMP-NWDGAFQWSA-N
XLogP1.37
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidine-3-carboxylate (CID 122164061) is tert-butyl (3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidine-3-carboxylate is Cc1c([C@@H]2CNC[C@H]2C(=O)OC(C)(C)C)cnn1C.
What is the InChIKey of tert-butyl (3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidine-3-carboxylate?
The InChIKey is ANSXENIQCWFTMP-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-9-10(8-16-17(9)5)11-6-15-7-12(11)13(18)19-14(2,3)4/h8,11-12,15H,6-7H2,1-5H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidine-3-carboxylate?
tert-butyl (3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidine-3-carboxylate has a molecular weight of 265.36 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-(1,5-dimethylpyrazol-4-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 122164061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).