1-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid

C15H23IN2O5 — CID 68982495

IUPAC1-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(C(=O)O)CC2=O)CC1I
InChIInChI=1S/C15H23IN2O5/c1-15(2,3)23-14(22)17-5-4-10(7-11(17)16)18-8-9(13(20)21)6-12(18)19/h9-11H,4-8H2,1-3H3,(H,20,21)
InChIKeyNGKBUJKOWGDBCD-UHFFFAOYSA-N
MW438.26 g/mol
LogP2.08
Rot. Bonds2

About 1-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 68982495) has the molecular formula C15H23IN2O5 and a molecular weight of 438.26 g/mol. Its IUPAC name is 1-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID68982495
Molecular FormulaC15H23IN2O5
Molecular Weight438.26 g/mol
Exact Mass438.07
IUPAC Name1-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(C(=O)O)CC2=O)CC1I
InChIInChI=1S/C15H23IN2O5/c1-15(2,3)23-14(22)17-5-4-10(7-11(17)16)18-8-9(13(20)21)6-12(18)19/h9-11H,4-8H2,1-3H3,(H,20,21)
InChIKeyNGKBUJKOWGDBCD-UHFFFAOYSA-N
XLogP2.08
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.26
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[1-(tert-Butoxycarbonyl)-4-piperidinyl]-5-oxo-3-pyrrolidinecarboxylic acid
CID 18526034
tert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 42544012
3-Fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carboxylic acid
CID 115053517
1-[[4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690412
1-(1-Methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 42656792
5-Oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
CID 117005567
[1-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carbonyl]oxidanium
CID 144067137
1-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidine-3-carboxylic acid
CID 155345054
Tert-butyl 4-[4-(methoxycarbonyl)-2-oxo-1-pyrrolidinyl]tetrahydro-1(2H)-pyridinecarboxylate
CID 18526033
1-[3-(2-Methylpiperidin-1-YL)propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20117278
1-[1-(Ethoxycarbonyl)piperidin-4-YL]-5-oxopyrrolidine-3-carboxylic acid
CID 24704485
(3S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 40427230

Frequently Asked Questions

What is the IUPAC name of 1-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid (CID 68982495) is 1-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(N2CC(C(=O)O)CC2=O)CC1I.
What is the InChIKey of 1-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is NGKBUJKOWGDBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IN2O5/c1-15(2,3)23-14(22)17-5-4-10(7-11(17)16)18-8-9(13(20)21)6-12(18)19/h9-11H,4-8H2,1-3H3,(H,20,21).
What are the key properties of 1-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 438.26 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68982495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).