3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C18H29NO4 — CID 103724690

IUPAC3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC2CC3CCC2C3)(C(=O)O)C1
InChIInChI=1S/C18H29NO4/c1-17(2,3)23-16(22)19-7-6-18(11-19,15(20)21)10-14-9-12-4-5-13(14)8-12/h12-14H,4-11H2,1-3H3,(H,20,21)
InChIKeyHMXOFFVBWGUHFL-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.52
Rot. Bonds3

About 3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 103724690) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID103724690
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC2CC3CCC2C3)(C(=O)O)C1
InChIInChI=1S/C18H29NO4/c1-17(2,3)23-16(22)19-7-6-18(11-19,15(20)21)10-14-9-12-4-5-13(14)8-12/h12-14H,4-11H2,1-3H3,(H,20,21)
InChIKeyHMXOFFVBWGUHFL-UHFFFAOYSA-N
XLogP3.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-(2-bicyclo[2.2.1]heptanylmethoxy)-4-methylpiperidine-1-carboxylate
CID 103915940
3-(2-cyclopropylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79425073
(3S)-3-(cyclopropylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97159085
4-(cyclopropylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 21061045
3-(cyclobutylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 79422859
tert-butyl 3-carbonochloridoyl-3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 59569583
3-(2-ethyl-2-hydroxybutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 104930689
3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79426039
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-pent-4-enylpyrrolidine-3-carboxylic acid
CID 79426257
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165495257
3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 121003905
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 103724690) is 3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(CC2CC3CCC2C3)(C(=O)O)C1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HMXOFFVBWGUHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-17(2,3)23-16(22)19-7-6-18(11-19,15(20)21)10-14-9-12-4-5-13(14)8-12/h12-14H,4-11H2,1-3H3,(H,20,21).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 323.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103724690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).