5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid

C20H29NO4 — CID 138460959

IUPAC5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(CCCCC(=O)O)cc1
InChIInChI=1S/C20H29NO4/c1-20(2,3)25-19(24)21-14-6-8-17(21)16-12-10-15(11-13-16)7-4-5-9-18(22)23/h10-13,17H,4-9,14H2,1-3H3,(H,22,23)
InChIKeyLUGYHDRUDOURCJ-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.56
Rot. Bonds6

About 5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid

5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid (PubChem CID 138460959) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid
PubChem CID138460959
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(CCCCC(=O)O)cc1
InChIInChI=1S/C20H29NO4/c1-20(2,3)25-19(24)21-14-6-8-17(21)16-12-10-15(11-13-16)7-4-5-9-18(22)23/h10-13,17H,4-9,14H2,1-3H3,(H,22,23)
InChIKeyLUGYHDRUDOURCJ-UHFFFAOYSA-N
XLogP4.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate
CID 170717202
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124964523
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid?
The IUPAC name of 5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid (CID 138460959) is 5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid.
What is the SMILES notation for 5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid?
The canonical SMILES for 5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid is CC(C)(C)OC(=O)N1CCCC1c1ccc(CCCCC(=O)O)cc1.
What is the InChIKey of 5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid?
The InChIKey is LUGYHDRUDOURCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-20(2,3)25-19(24)21-14-6-8-17(21)16-12-10-15(11-13-16)7-4-5-9-18(22)23/h10-13,17H,4-9,14H2,1-3H3,(H,22,23).
What are the key properties of 5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid?
5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid has a molecular weight of 347.46 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid is sourced from PubChem (CID 138460959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).