dicyclohexylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate

C22H40N2O4 — CID 102601738

IUPACdicyclohexylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C12H23N.C10H17NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h11-13H,1-10H2;7H,4-6H2,1-3H3,(H,12,13)/t;7-/m.0/s1
InChIKeyZNMAPBGLGYFVKU-ZLTKDMPESA-N
MW396.57 g/mol
LogP2.35
Rot. Bonds3

About dicyclohexylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate

dicyclohexylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate (PubChem CID 102601738) has the molecular formula C22H40N2O4 and a molecular weight of 396.57 g/mol. Its IUPAC name is dicyclohexylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedicyclohexylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
PubChem CID102601738
Molecular FormulaC22H40N2O4
Molecular Weight396.57 g/mol
Exact Mass396.30
IUPAC Namedicyclohexylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C12H23N.C10H17NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h11-13H,1-10H2;7H,4-6H2,1-3H3,(H,12,13)/t;7-/m.0/s1
InChIKeyZNMAPBGLGYFVKU-ZLTKDMPESA-N
XLogP2.35
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-cyclopentyl pyrrolidine-1,2-dicarboxylate
CID 71904508
tert-butyl (2R)-2-[4-(dimethylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 143899487
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857

Frequently Asked Questions

What is the IUPAC name of dicyclohexylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of dicyclohexylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate (CID 102601738) is dicyclohexylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for dicyclohexylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for dicyclohexylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate is C1CCC([NH2+]C2CCCCC2)CC1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)[O-].
What is the InChIKey of dicyclohexylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
The InChIKey is ZNMAPBGLGYFVKU-ZLTKDMPESA-N. The full InChI is InChI=1S/C12H23N.C10H17NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h11-13H,1-10H2;7H,4-6H2,1-3H3,(H,12,13)/t;7-/m.0/s1.
What are the key properties of dicyclohexylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
dicyclohexylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate has a molecular weight of 396.57 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylazanium;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 102601738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).