4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid

C18H23NO5 — CID 58384782

IUPAC4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H23NO5/c1-18(2,3)24-17(23)19-10-4-5-14(19)15(20)11-12-6-8-13(9-7-12)16(21)22/h6-9,14H,4-5,10-11H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyNEGCFQLFSAKQNZ-AWEZNQCLSA-N
MW333.38 g/mol
LogP2.90
Rot. Bonds4

About 4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid

4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid (PubChem CID 58384782) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
PubChem CID58384782
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H23NO5/c1-18(2,3)24-17(23)19-10-4-5-14(19)15(20)11-12-6-8-13(9-7-12)16(21)22/h6-9,14H,4-5,10-11H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyNEGCFQLFSAKQNZ-AWEZNQCLSA-N
XLogP2.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid with MolForge

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Related Compounds

4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate
CID 159234145
tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate
CID 93481126
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 14011210
tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
CID 73424848
2-benzyl-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 22847733
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 39683346
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
tert-butyl 2-(3-methylbutanoyl)pyrrolidine-1-carboxylate
CID 82088746
tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 72698658

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid (CID 58384782) is 4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid?
The InChIKey is NEGCFQLFSAKQNZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(2,3)24-17(23)19-10-4-5-14(19)15(20)11-12-6-8-13(9-7-12)16(21)22/h6-9,14H,4-5,10-11H2,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of 4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid?
4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid has a molecular weight of 333.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 58384782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).