(2S,5S)-5-(2-cyclohexylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C18H31NO4 — CID 135015955

IUPAC(2S,5S)-5-(2-cyclohexylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CCC2CCCCC2)CC[C@H]1C(=O)O
InChIInChI=1S/C18H31NO4/c1-18(2,3)23-17(22)19-14(11-12-15(19)16(20)21)10-9-13-7-5-4-6-8-13/h13-15H,4-12H2,1-3H3,(H,20,21)/t14-,15-/m0/s1
InChIKeyXYCXWDVYYGEFAC-GJZGRUSLSA-N
MW325.45 g/mol
LogP4.20
Rot. Bonds4

About (2S,5S)-5-(2-cyclohexylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,5S)-5-(2-cyclohexylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 135015955) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2S,5S)-5-(2-cyclohexylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-(2-cyclohexylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID135015955
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name(2S,5S)-5-(2-cyclohexylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CCC2CCCCC2)CC[C@H]1C(=O)O
InChIInChI=1S/C18H31NO4/c1-18(2,3)23-17(22)19-14(11-12-15(19)16(20)21)10-9-13-7-5-4-6-8-13/h13-15H,4-12H2,1-3H3,(H,20,21)/t14-,15-/m0/s1
InChIKeyXYCXWDVYYGEFAC-GJZGRUSLSA-N
XLogP4.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(2-cyclohexylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-(2-cyclohexylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 135015955) is (2S,5S)-5-(2-cyclohexylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-(2-cyclohexylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-(2-cyclohexylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H](CCC2CCCCC2)CC[C@H]1C(=O)O.
What is the InChIKey of (2S,5S)-5-(2-cyclohexylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XYCXWDVYYGEFAC-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H31NO4/c1-18(2,3)23-17(22)19-14(11-12-15(19)16(20)21)10-9-13-7-5-4-6-8-13/h13-15H,4-12H2,1-3H3,(H,20,21)/t14-,15-/m0/s1.
What are the key properties of (2S,5S)-5-(2-cyclohexylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,5S)-5-(2-cyclohexylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 325.45 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(2-cyclohexylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135015955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).