3-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C16H27NO4 — CID 79422869

IUPAC3-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C2CCCCC2)C1
InChIInChI=1S/C16H27NO4/c1-15(2,3)21-14(20)17-10-9-16(11-17,13(18)19)12-7-5-4-6-8-12/h12H,4-11H2,1-3H3,(H,18,19)
InChIKeyKXEKDYCGNGNDQP-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.28
Rot. Bonds2

About 3-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

3-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 79422869) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID79422869
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name3-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C2CCCCC2)C1
InChIInChI=1S/C16H27NO4/c1-15(2,3)21-14(20)17-10-9-16(11-17,13(18)19)12-7-5-4-6-8-12/h12H,4-11H2,1-3H3,(H,18,19)
InChIKeyKXEKDYCGNGNDQP-UHFFFAOYSA-N
XLogP3.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 79422869) is 3-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)(C2CCCCC2)C1.
What is the InChIKey of 3-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KXEKDYCGNGNDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-15(2,3)21-14(20)17-10-9-16(11-17,13(18)19)12-7-5-4-6-8-12/h12H,4-11H2,1-3H3,(H,18,19).
What are the key properties of 3-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
3-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 297.39 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79422869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).