tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate

C24H35N5O4 — CID 171774159

IUPACtert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@H]2CCN(c3ccc(N4CCC(=O)NC4=O)cc3)C2)CC1
InChIInChI=1S/C24H35N5O4/c1-24(2,3)33-23(32)27-14-12-26(13-15-27)16-18-8-10-28(17-18)19-4-6-20(7-5-19)29-11-9-21(30)25-22(29)31/h4-7,18H,8-17H2,1-3H3,(H,25,30,31)/t18-/m1/s1
InChIKeyFTNGUWCEBHXFOS-GOSISDBHSA-N
MW457.58 g/mol
LogP2.51
Rot. Bonds4

About tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 171774159) has the molecular formula C24H35N5O4 and a molecular weight of 457.58 g/mol. Its IUPAC name is tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate
PubChem CID171774159
Molecular FormulaC24H35N5O4
Molecular Weight457.58 g/mol
Exact Mass457.27
IUPAC Nametert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@H]2CCN(c3ccc(N4CCC(=O)NC4=O)cc3)C2)CC1
InChIInChI=1S/C24H35N5O4/c1-24(2,3)33-23(32)27-14-12-26(13-15-27)16-18-8-10-28(17-18)19-4-6-20(7-5-19)29-11-9-21(30)25-22(29)31/h4-7,18H,8-17H2,1-3H3,(H,25,30,31)/t18-/m1/s1
InChIKeyFTNGUWCEBHXFOS-GOSISDBHSA-N
XLogP2.51
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 170749549
tert-butyl 4-[[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177300780
tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate
CID 177160946
tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate
CID 175959318
tert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate
CID 164540928
tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 165137216
tert-butyl 4-[5-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-4-oxopentyl]piperazine-1-carboxylate
CID 167630787
2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 177052893
tert-butyl N-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methyl]-N-methylcarbamate
CID 164941791
tert-butyl 4-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylate
CID 99646556
tert-butyl 6-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 170566723
tert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate
CID 170320365

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate (CID 171774159) is tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C[C@H]2CCN(c3ccc(N4CCC(=O)NC4=O)cc3)C2)CC1.
What is the InChIKey of tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is FTNGUWCEBHXFOS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H35N5O4/c1-24(2,3)33-23(32)27-14-12-26(13-15-27)16-18-8-10-28(17-18)19-4-6-20(7-5-19)29-11-9-21(30)25-22(29)31/h4-7,18H,8-17H2,1-3H3,(H,25,30,31)/t18-/m1/s1.
What are the key properties of tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 457.58 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 171774159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).