7-[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]heptanoic acid

C21H31NO3 — CID 11855588

IUPAC7-[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]heptanoic acid
SMILESCC(C)(C)c1ccc(N2C(=O)CC[C@@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C21H31NO3/c1-21(2,3)16-10-12-18(13-11-16)22-17(14-15-19(22)23)8-6-4-5-7-9-20(24)25/h10-13,17H,4-9,14-15H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeySLJMALBBLCTSGB-KRWDZBQOSA-N
MW345.48 g/mol
LogP4.90
Rot. Bonds8

About 7-[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]heptanoic acid

7-[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]heptanoic acid (PubChem CID 11855588) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 7-[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]heptanoic acid
PubChem CID11855588
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name7-[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]heptanoic acid
SMILESCC(C)(C)c1ccc(N2C(=O)CC[C@@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C21H31NO3/c1-21(2,3)16-10-12-18(13-11-16)22-17(14-15-19(22)23)8-6-4-5-7-9-20(24)25/h10-13,17H,4-9,14-15H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeySLJMALBBLCTSGB-KRWDZBQOSA-N
XLogP4.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]heptanoic acid?
The IUPAC name of 7-[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]heptanoic acid (CID 11855588) is 7-[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]heptanoic acid?
The canonical SMILES for 7-[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]heptanoic acid is CC(C)(C)c1ccc(N2C(=O)CC[C@@H]2CCCCCCC(=O)O)cc1.
What is the InChIKey of 7-[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]heptanoic acid?
The InChIKey is SLJMALBBLCTSGB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31NO3/c1-21(2,3)16-10-12-18(13-11-16)22-17(14-15-19(22)23)8-6-4-5-7-9-20(24)25/h10-13,17H,4-9,14-15H2,1-3H3,(H,24,25)/t17-/m0/s1.
What are the key properties of 7-[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]heptanoic acid?
7-[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]heptanoic acid has a molecular weight of 345.48 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]heptanoic acid is sourced from PubChem (CID 11855588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).