5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid

C13H18ClN3O4 — CID 146504184

IUPAC5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2cnc(Cl)c2C(=O)O)C1
InChIInChI=1S/C13H18ClN3O4/c1-13(2,3)21-12(20)16-5-4-8(6-16)17-7-15-10(14)9(17)11(18)19/h7-8H,4-6H2,1-3H3,(H,18,19)/t8-/m1/s1
InChIKeyHLPLZPCHAFAVAN-MRVPVSSYSA-N
MW315.76 g/mol
LogP2.42
Rot. Bonds2

About 5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid

5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid (PubChem CID 146504184) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is 5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid
PubChem CID146504184
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2cnc(Cl)c2C(=O)O)C1
InChIInChI=1S/C13H18ClN3O4/c1-13(2,3)21-12(20)16-5-4-8(6-16)17-7-15-10(14)9(17)11(18)19/h7-8H,4-6H2,1-3H3,(H,18,19)/t8-/m1/s1
InChIKeyHLPLZPCHAFAVAN-MRVPVSSYSA-N
XLogP2.42
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate
CID 144937286
tert-butyl (4R)-3-(4,5-dichloroimidazol-1-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846230
methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate
CID 156730457
tert-butyl (3R)-3-(4-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
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tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate
CID 170740823
tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 170987412
1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690127
tert-butyl 3-(5-chloropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302737
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid
CID 44828647
tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl 3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 76819357

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid?
The IUPAC name of 5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid (CID 146504184) is 5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@@H](n2cnc(Cl)c2C(=O)O)C1.
What is the InChIKey of 5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid?
The InChIKey is HLPLZPCHAFAVAN-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H18ClN3O4/c1-13(2,3)21-12(20)16-5-4-8(6-16)17-7-15-10(14)9(17)11(18)19/h7-8H,4-6H2,1-3H3,(H,18,19)/t8-/m1/s1.
What are the key properties of 5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid?
5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid has a molecular weight of 315.76 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 146504184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).