tert-butyl 2-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C28H52N2O7 — CID 158148016

IUPACtert-butyl 2-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC1(C(=O)O)CCCN1C(=O)OC(C)(C)C.CCCCC1(CO)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4.C14H27NO3/c1-5-6-8-14(11(16)17)9-7-10-15(14)12(18)19-13(2,3)4;1-5-6-8-14(11-16)9-7-10-15(14)12(17)18-13(2,3)4/h5-10H2,1-4H3,(H,16,17);16H,5-11H2,1-4H3
InChIKeyFUTGYPLPELJWDI-UHFFFAOYSA-N
MW528.73 g/mol
LogP5.97
Rot. Bonds8

About tert-butyl 2-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

tert-butyl 2-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 158148016) has the molecular formula C28H52N2O7 and a molecular weight of 528.73 g/mol. Its IUPAC name is tert-butyl 2-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID158148016
Molecular FormulaC28H52N2O7
Molecular Weight528.73 g/mol
Exact Mass528.38
IUPAC Nametert-butyl 2-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC1(C(=O)O)CCCN1C(=O)OC(C)(C)C.CCCCC1(CO)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4.C14H27NO3/c1-5-6-8-14(11(16)17)9-7-10-15(14)12(18)19-13(2,3)4;1-5-6-8-14(11-16)9-7-10-15(14)12(17)18-13(2,3)4/h5-10H2,1-4H3,(H,16,17);16H,5-11H2,1-4H3
InChIKeyFUTGYPLPELJWDI-UHFFFAOYSA-N
XLogP5.97
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-boc-2-pentyl proline
CID 176509033
2-Butyl-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 66687218
(2S)-2-ethyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 69654616
2-(3-Hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 85393903
2-Butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90115738
(2S,4R)-4-(2-hydroxyethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91052283
Ditert-butyl 4-(4-hydroxybutyl)pyrrolidine-1,2-dicarboxylate
CID 123938972
ditert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate;(2S,5S)-2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylic acid
CID 140239501
(2S)-2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 140640778
(2R)-2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 141351287
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-2-carboxylic acid
CID 141787500
tert-butyl 5-(hydroxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate;methane;(5S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.4]heptane-5-carboxylic acid
CID 145136610

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of tert-butyl 2-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 158148016) is tert-butyl 2-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for tert-butyl 2-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for tert-butyl 2-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCCCC1(C(=O)O)CCCN1C(=O)OC(C)(C)C.CCCCC1(CO)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FUTGYPLPELJWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4.C14H27NO3/c1-5-6-8-14(11(16)17)9-7-10-15(14)12(18)19-13(2,3)4;1-5-6-8-14(11-16)9-7-10-15(14)12(17)18-13(2,3)4/h5-10H2,1-4H3,(H,16,17);16H,5-11H2,1-4H3.
What are the key properties of tert-butyl 2-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
tert-butyl 2-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 528.73 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate;2-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158148016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).