tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide

C27H50N2O7 — CID 165081876

IUPACtert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide
SMILESCCC[C@@H]1CC[C@H](C)N1C(=O)OC(C)(C)C.CCC[C@@H]1CC[C@H](CO)N1C(=O)OC(C)(C)C.O=C=O
InChIInChI=1S/C13H25NO3.C13H25NO2.CO2/c1-5-6-10-7-8-11(9-15)14(10)12(16)17-13(2,3)4;1-6-7-11-9-8-10(2)14(11)12(15)16-13(3,4)5;2-1-3/h10-11,15H,5-9H2,1-4H3;10-11H,6-9H2,1-5H3;/t10-,11-;10-,11+;/m10./s1
InChIKeyVGHAPTQZQDFAHI-PIZFNRGKSA-N
MW514.70 g/mol
LogP5.54
Rot. Bonds5

About tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide

tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide (PubChem CID 165081876) has the molecular formula C27H50N2O7 and a molecular weight of 514.70 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide
PubChem CID165081876
Molecular FormulaC27H50N2O7
Molecular Weight514.70 g/mol
Exact Mass514.36
IUPAC Nametert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide
SMILESCCC[C@@H]1CC[C@H](C)N1C(=O)OC(C)(C)C.CCC[C@@H]1CC[C@H](CO)N1C(=O)OC(C)(C)C.O=C=O
InChIInChI=1S/C13H25NO3.C13H25NO2.CO2/c1-5-6-10-7-8-11(9-15)14(10)12(16)17-13(2,3)4;1-6-7-11-9-8-10(2)14(11)12(15)16-13(3,4)5;2-1-3/h10-11,15H,5-9H2,1-4H3;10-11H,6-9H2,1-5H3;/t10-,11-;10-,11+;/m10./s1
InChIKeyVGHAPTQZQDFAHI-PIZFNRGKSA-N
XLogP5.54
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate
CID 155694850
tert-butyl (2R,6S)-2-methyl-6-propylpiperidine-1-carboxylate
CID 10900787
tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 171072769
tert-butyl (2S,5R)-2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 67093055
tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 131033537
tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate
CID 10902578
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 91484630
1-O-tert-butyl 2-O-methyl 6-propylpiperidine-1,2-dicarboxylate
CID 59679477
tert-butyl (5R)-2-hydroxy-5-methylpyrrolidine-1-carboxylate
CID 90048538
tert-butyl 2-(2-cyclohexyl-2-oxoethyl)-6-methylpiperidine-1-carboxylate
CID 104892491
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide?
The IUPAC name of tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide (CID 165081876) is tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide.
What is the SMILES notation for tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide?
The canonical SMILES for tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide is CCC[C@@H]1CC[C@H](C)N1C(=O)OC(C)(C)C.CCC[C@@H]1CC[C@H](CO)N1C(=O)OC(C)(C)C.O=C=O.
What is the InChIKey of tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide?
The InChIKey is VGHAPTQZQDFAHI-PIZFNRGKSA-N. The full InChI is InChI=1S/C13H25NO3.C13H25NO2.CO2/c1-5-6-10-7-8-11(9-15)14(10)12(16)17-13(2,3)4;1-6-7-11-9-8-10(2)14(11)12(15)16-13(3,4)5;2-1-3/h10-11,15H,5-9H2,1-4H3;10-11H,6-9H2,1-5H3;/t10-,11-;10-,11+;/m10./s1.
What are the key properties of tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide?
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide has a molecular weight of 514.70 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide is sourced from PubChem (CID 165081876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).