tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate

C28H39N3O5 — CID 59414886

IUPACtert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCc1cc(CC2CN(C(=O)OC(C)(C)C)CC2O)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H39N3O5/c1-19-13-22(15-21-17-30(18-23(21)32)25(33)35-27(2,3)4)29-24(14-19)31(26(34)36-28(5,6)7)16-20-11-9-8-10-12-20/h8-14,21,23,32H,15-18H2,1-7H3
InChIKeyXROAIHMHZUZVEZ-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.10
Rot. Bonds5

About tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 59414886) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID59414886
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Nametert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCc1cc(CC2CN(C(=O)OC(C)(C)C)CC2O)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H39N3O5/c1-19-13-22(15-21-17-30(18-23(21)32)25(33)35-27(2,3)4)29-24(14-19)31(26(34)36-28(5,6)7)16-20-11-9-8-10-12-20/h8-14,21,23,32H,15-18H2,1-7H3
InChIKeyXROAIHMHZUZVEZ-UHFFFAOYSA-N
XLogP5.10
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R,4R)-4-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid
CID 67337307
tert-butyl (3S,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 123634386
tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]pyrrolidine-1-carboxylate
CID 67337425
tert-butyl (3R,4R)-3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypyrrolidine-1-carboxylate
CID 59721745
tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate
CID 66624685
tert-butyl (3R,4R)-3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 54577421
tert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate
CID 70847628
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
tert-butyl (3S,4S)-3-[2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
CID 25208888
tert-butyl (3S,4S)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethylamino]pyrrolidine-1-carboxylate
CID 25208264
tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 59271981
tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate
CID 167717614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate (CID 59414886) is tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate is Cc1cc(CC2CN(C(=O)OC(C)(C)C)CC2O)nc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is XROAIHMHZUZVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-19-13-22(15-21-17-30(18-23(21)32)25(33)35-27(2,3)4)29-24(14-19)31(26(34)36-28(5,6)7)16-20-11-9-8-10-12-20/h8-14,21,23,32H,15-18H2,1-7H3.
What are the key properties of tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59414886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).