benzyl (2S)-2-(6-pentyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate

C24H28N2O3 — CID 68573073

IUPACbenzyl (2S)-2-(6-pentyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate
SMILESCCCCCc1ccc2nc([C@@H]3CCCN3C(=O)OCc3ccccc3)oc2c1
InChIInChI=1S/C24H28N2O3/c1-2-3-5-9-18-13-14-20-22(16-18)29-23(25-20)21-12-8-15-26(21)24(27)28-17-19-10-6-4-7-11-19/h4,6-7,10-11,13-14,16,21H,2-3,5,8-9,12,15,17H2,1H3/t21-/m0/s1
InChIKeyCRUDUNNGHHWSQQ-NRFANRHFSA-N
MW392.50 g/mol
LogP6.03
Rot. Bonds7

About benzyl (2S)-2-(6-pentyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(6-pentyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 68573073) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is benzyl (2S)-2-(6-pentyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(6-pentyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID68573073
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Namebenzyl (2S)-2-(6-pentyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate
SMILESCCCCCc1ccc2nc([C@@H]3CCCN3C(=O)OCc3ccccc3)oc2c1
InChIInChI=1S/C24H28N2O3/c1-2-3-5-9-18-13-14-20-22(16-18)29-23(25-20)21-12-8-15-26(21)24(27)28-17-19-10-6-4-7-11-19/h4,6-7,10-11,13-14,16,21H,2-3,5,8-9,12,15,17H2,1H3/t21-/m0/s1
InChIKeyCRUDUNNGHHWSQQ-NRFANRHFSA-N
XLogP6.03
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(6-propyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 91032110
5-methyl-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3-oxazole-4-carboxylic acid
CID 85274193
benzyl (2S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 57196602
benzyl (2S)-2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 59548510
benzyl (2S)-2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 129126731
benzyl (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 66855550
[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone
CID 93015379
benzyl (2R)-2-[6-(9H-carbazol-3-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 25262655
benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate
CID 11012572
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate
CID 102467264
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(6-pentyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(6-pentyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate (CID 68573073) is benzyl (2S)-2-(6-pentyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(6-pentyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(6-pentyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate is CCCCCc1ccc2nc([C@@H]3CCCN3C(=O)OCc3ccccc3)oc2c1.
What is the InChIKey of benzyl (2S)-2-(6-pentyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is CRUDUNNGHHWSQQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-2-3-5-9-18-13-14-20-22(16-18)29-23(25-20)21-12-8-15-26(21)24(27)28-17-19-10-6-4-7-11-19/h4,6-7,10-11,13-14,16,21H,2-3,5,8-9,12,15,17H2,1H3/t21-/m0/s1.
What are the key properties of benzyl (2S)-2-(6-pentyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(6-pentyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(6-pentyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 68573073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).