methyl (2R,4S)-4-methoxy-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxylate

C17H21N3O3 — CID 99612817

IUPACmethyl (2R,4S)-4-methoxy-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](OC)CN1Cc1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H21N3O3/c1-22-14-9-16(17(21)23-2)20(11-14)10-13-8-15(19-18-13)12-6-4-3-5-7-12/h3-8,14,16H,9-11H2,1-2H3,(H,18,19)/t14-,16+/m0/s1
InChIKeyUJWORGYSNAWFJH-GOEBONIOSA-N
MW315.37 g/mol
LogP1.84
Rot. Bonds5

About methyl (2R,4S)-4-methoxy-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxylate

methyl (2R,4S)-4-methoxy-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 99612817) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (2R,4S)-4-methoxy-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-4-methoxy-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID99612817
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namemethyl (2R,4S)-4-methoxy-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](OC)CN1Cc1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H21N3O3/c1-22-14-9-16(17(21)23-2)20(11-14)10-13-8-15(19-18-13)12-6-4-3-5-7-12/h3-8,14,16H,9-11H2,1-2H3,(H,18,19)/t14-,16+/m0/s1
InChIKeyUJWORGYSNAWFJH-GOEBONIOSA-N
XLogP1.84
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-4-methoxy-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-4-methoxy-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxylate (CID 99612817) is methyl (2R,4S)-4-methoxy-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-4-methoxy-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-4-methoxy-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@H](OC)CN1Cc1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of methyl (2R,4S)-4-methoxy-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is UJWORGYSNAWFJH-GOEBONIOSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-22-14-9-16(17(21)23-2)20(11-14)10-13-8-15(19-18-13)12-6-4-3-5-7-12/h3-8,14,16H,9-11H2,1-2H3,(H,18,19)/t14-,16+/m0/s1.
What are the key properties of methyl (2R,4S)-4-methoxy-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxylate?
methyl (2R,4S)-4-methoxy-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-4-methoxy-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 99612817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).