tert-butyl (2S)-2-[4-(2-ethyl-2-hydroxybutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone

C35H66N6O6 — CID 175810353

IUPACtert-butyl (2S)-2-[4-(2-ethyl-2-hydroxybutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
SMILESCCC(O)(CC)CN1CCN(C(=O)[C@@H]2CCCN2)CC1.CCC(O)(CC)CN1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H37N3O4.C15H29N3O2/c1-6-20(26,7-2)15-21-11-13-22(14-12-21)17(24)16-9-8-10-23(16)18(25)27-19(3,4)5;1-3-15(20,4-2)12-17-8-10-18(11-9-17)14(19)13-6-5-7-16-13/h16,26H,6-15H2,1-5H3;13,16,20H,3-12H2,1-2H3/t16-;13-/m00/s1
InChIKeyVMUSVOUXRJRQAQ-HQUXEWOTSA-N
MW666.95 g/mol
LogP2.51
Rot. Bonds10

About tert-butyl (2S)-2-[4-(2-ethyl-2-hydroxybutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone

tert-butyl (2S)-2-[4-(2-ethyl-2-hydroxybutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone (PubChem CID 175810353) has the molecular formula C35H66N6O6 and a molecular weight of 666.95 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(2-ethyl-2-hydroxybutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(2-ethyl-2-hydroxybutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
PubChem CID175810353
Molecular FormulaC35H66N6O6
Molecular Weight666.95 g/mol
Exact Mass666.50
IUPAC Nametert-butyl (2S)-2-[4-(2-ethyl-2-hydroxybutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
SMILESCCC(O)(CC)CN1CCN(C(=O)[C@@H]2CCCN2)CC1.CCC(O)(CC)CN1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H37N3O4.C15H29N3O2/c1-6-20(26,7-2)15-21-11-13-22(14-12-21)17(24)16-9-8-10-23(16)18(25)27-19(3,4)5;1-3-15(20,4-2)12-17-8-10-18(11-9-17)14(19)13-6-5-7-16-13/h16,26H,6-15H2,1-5H3;13,16,20H,3-12H2,1-2H3/t16-;13-/m00/s1
InChIKeyVMUSVOUXRJRQAQ-HQUXEWOTSA-N
XLogP2.51
TPSA129.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.95
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(2-ethyl-2-hydroxybutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The IUPAC name of tert-butyl (2S)-2-[4-(2-ethyl-2-hydroxybutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone (CID 175810353) is tert-butyl (2S)-2-[4-(2-ethyl-2-hydroxybutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for tert-butyl (2S)-2-[4-(2-ethyl-2-hydroxybutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The canonical SMILES for tert-butyl (2S)-2-[4-(2-ethyl-2-hydroxybutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone is CCC(O)(CC)CN1CCN(C(=O)[C@@H]2CCCN2)CC1.CCC(O)(CC)CN1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S)-2-[4-(2-ethyl-2-hydroxybutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The InChIKey is VMUSVOUXRJRQAQ-HQUXEWOTSA-N. The full InChI is InChI=1S/C20H37N3O4.C15H29N3O2/c1-6-20(26,7-2)15-21-11-13-22(14-12-21)17(24)16-9-8-10-23(16)18(25)27-19(3,4)5;1-3-15(20,4-2)12-17-8-10-18(11-9-17)14(19)13-6-5-7-16-13/h16,26H,6-15H2,1-5H3;13,16,20H,3-12H2,1-2H3/t16-;13-/m00/s1.
What are the key properties of tert-butyl (2S)-2-[4-(2-ethyl-2-hydroxybutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
tert-butyl (2S)-2-[4-(2-ethyl-2-hydroxybutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone has a molecular weight of 666.95 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(2-ethyl-2-hydroxybutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 175810353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).