tert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate

C20H29N3O4 — CID 68729639

IUPACtert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate
SMILESCc1ccc(N2CCC(O)C2)cc1N1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C20H29N3O4/c1-14-5-6-15(21-8-7-16(24)12-21)11-17(14)23-10-9-22(13-18(23)25)19(26)27-20(2,3)4/h5-6,11,16,24H,7-10,12-13H2,1-4H3
InChIKeyURXYZIBQBMRDJE-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.15
Rot. Bonds2

About tert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate (PubChem CID 68729639) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate
PubChem CID68729639
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate
SMILESCc1ccc(N2CCC(O)C2)cc1N1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C20H29N3O4/c1-14-5-6-15(21-8-7-16(24)12-21)11-17(14)23-10-9-22(13-18(23)25)19(26)27-20(2,3)4/h5-6,11,16,24H,7-10,12-13H2,1-4H3
InChIKeyURXYZIBQBMRDJE-UHFFFAOYSA-N
XLogP2.15
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3-oxopiperazine-1-carboxylate
CID 140876667
tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate
CID 67112342
tert-butyl 4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazine-1-carboxylate
CID 18009110
tert-butyl 4-(3-tert-butylphenyl)-3-oxopiperazine-1-carboxylate
CID 11688552
[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid
CID 171482287
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate
CID 170979417
tert-butyl 4-dibenzofuran-3-yl-3-oxopiperazine-1-carboxylate
CID 175785787
tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
CID 53385422
tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate
CID 166485355
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate
CID 18691017

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate (CID 68729639) is tert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate is Cc1ccc(N2CCC(O)C2)cc1N1CCN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is URXYZIBQBMRDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-14-5-6-15(21-8-7-16(24)12-21)11-17(14)23-10-9-22(13-18(23)25)19(26)27-20(2,3)4/h5-6,11,16,24H,7-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 68729639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).