ethyl (3R)-3-propan-2-yl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylate

C17H29N3O2 — CID 129403393

IUPACethyl (3R)-3-propan-2-yl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C(C)C)CCN(Cc2c(C)nn(C)c2C)C1
InChIInChI=1S/C17H29N3O2/c1-7-22-16(21)17(12(2)3)8-9-20(11-17)10-15-13(4)18-19(6)14(15)5/h12H,7-11H2,1-6H3/t17-/m0/s1
InChIKeyKTPCWJRYPOCUJR-KRWDZBQOSA-N
MW307.44 g/mol
LogP2.45
Rot. Bonds5

About ethyl (3R)-3-propan-2-yl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylate

ethyl (3R)-3-propan-2-yl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylate (PubChem CID 129403393) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is ethyl (3R)-3-propan-2-yl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-propan-2-yl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylate
PubChem CID129403393
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Nameethyl (3R)-3-propan-2-yl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C(C)C)CCN(Cc2c(C)nn(C)c2C)C1
InChIInChI=1S/C17H29N3O2/c1-7-22-16(21)17(12(2)3)8-9-20(11-17)10-15-13(4)18-19(6)14(15)5/h12H,7-11H2,1-6H3/t17-/m0/s1
InChIKeyKTPCWJRYPOCUJR-KRWDZBQOSA-N
XLogP2.45
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-propan-2-yl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-propan-2-yl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylate (CID 129403393) is ethyl (3R)-3-propan-2-yl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-propan-2-yl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-propan-2-yl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylate is CCOC(=O)[C@@]1(C(C)C)CCN(Cc2c(C)nn(C)c2C)C1.
What is the InChIKey of ethyl (3R)-3-propan-2-yl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is KTPCWJRYPOCUJR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-7-22-16(21)17(12(2)3)8-9-20(11-17)10-15-13(4)18-19(6)14(15)5/h12H,7-11H2,1-6H3/t17-/m0/s1.
What are the key properties of ethyl (3R)-3-propan-2-yl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylate?
ethyl (3R)-3-propan-2-yl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 307.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-propan-2-yl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 129403393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).