benzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate

C22H23N3O2 — CID 134525051

IUPACbenzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCn1cncc1-c1ccccc1C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H23N3O2/c1-24-16-23-14-21(24)19-11-6-5-10-18(19)20-12-7-13-25(20)22(26)27-15-17-8-3-2-4-9-17/h2-6,8-11,14,16,20H,7,12-13,15H2,1H3
InChIKeyBYGAPOZEZAHUSW-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.56
Rot. Bonds4

About benzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate

benzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 134525051) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is benzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate
PubChem CID134525051
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Namebenzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCn1cncc1-c1ccccc1C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H23N3O2/c1-24-16-23-14-21(24)19-11-6-5-10-18(19)20-12-7-13-25(20)22(26)27-15-17-8-3-2-4-9-17/h2-6,8-11,14,16,20H,7,12-13,15H2,1H3
InChIKeyBYGAPOZEZAHUSW-UHFFFAOYSA-N
XLogP4.56
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970903
benzyl 2-(2-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541489
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl (2S)-2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 59548510
benzyl 2-(2-anilino-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102540544
benzyl 2-(4-methyl-6-piperidin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102543168
benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 102542728
benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102541660
benzyl 2-(4-methyl-6-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102542994
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
benzyl (2S)-2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 129126731

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate (CID 134525051) is benzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate is Cn1cncc1-c1ccccc1C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is BYGAPOZEZAHUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-24-16-23-14-21(24)19-11-6-5-10-18(19)20-12-7-13-25(20)22(26)27-15-17-8-3-2-4-9-17/h2-6,8-11,14,16,20H,7,12-13,15H2,1H3.
What are the key properties of benzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate?
benzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134525051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).