tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate

C25H40N4O5 — CID 59506100

IUPACtert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(CN2CCC(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)ccn1
InChIInChI=1S/C25H40N4O5/c1-24(2,3)33-22(30)27-21-15-18(7-11-26-21)16-28-12-8-19(9-13-28)32-20-10-14-29(17-20)23(31)34-25(4,5)6/h7,11,15,19-20H,8-10,12-14,16-17H2,1-6H3,(H,26,27,30)/t20-/m0/s1
InChIKeyJSUGWMVMZOHZCW-FQEVSTJZSA-N
MW476.62 g/mol
LogP4.42
Rot. Bonds5

About tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 59506100) has the molecular formula C25H40N4O5 and a molecular weight of 476.62 g/mol. Its IUPAC name is tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID59506100
Molecular FormulaC25H40N4O5
Molecular Weight476.62 g/mol
Exact Mass476.30
IUPAC Nametert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(CN2CCC(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)ccn1
InChIInChI=1S/C25H40N4O5/c1-24(2,3)33-22(30)27-21-15-18(7-11-26-21)16-28-12-8-19(9-13-28)32-20-10-14-29(17-20)23(31)34-25(4,5)6/h7,11,15,19-20H,8-10,12-14,16-17H2,1-6H3,(H,26,27,30)/t20-/m0/s1
InChIKeyJSUGWMVMZOHZCW-FQEVSTJZSA-N
XLogP4.42
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 70827004
tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane
CID 145470615
tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate
CID 58793956
4-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidine-4-carboxylate
CID 58793975
CID 159692880
CID 159692880
tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 71221910
tert-butyl (3S)-3-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 166114212
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
tert-butyl N-[1-[(2-bromo-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 71632186
tert-butyl N-[4-[[4-[4-[(3,5-difluoro-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 89384571
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid
CID 140853861

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate (CID 59506100) is tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)Nc1cc(CN2CCC(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)ccn1.
What is the InChIKey of tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is JSUGWMVMZOHZCW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H40N4O5/c1-24(2,3)33-22(30)27-21-15-18(7-11-26-21)16-28-12-8-19(9-13-28)32-20-10-14-29(17-20)23(31)34-25(4,5)6/h7,11,15,19-20H,8-10,12-14,16-17H2,1-6H3,(H,26,27,30)/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 476.62 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59506100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).