tert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate

C24H37N3O6 — CID 89027318

IUPACtert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate
SMILESCc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OCCC=O)nc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H37N3O6/c1-16-11-18(25-20(12-16)26-21(29)32-23(2,3)4)13-17-14-27(22(30)33-24(5,6)7)15-19(17)31-10-8-9-28/h9,11-12,17,19H,8,10,13-15H2,1-7H3,(H,25,26,29)/t17-,19+/m1/s1
InChIKeySJYZEDNMKLJZDX-MJGOQNOKSA-N
MW463.58 g/mol
LogP4.12
Rot. Bonds7

About tert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate (PubChem CID 89027318) has the molecular formula C24H37N3O6 and a molecular weight of 463.58 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate
PubChem CID89027318
Molecular FormulaC24H37N3O6
Molecular Weight463.58 g/mol
Exact Mass463.27
IUPAC Nametert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate
SMILESCc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OCCC=O)nc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H37N3O6/c1-16-11-18(25-20(12-16)26-21(29)32-23(2,3)4)13-17-14-27(22(30)33-24(5,6)7)15-19(17)31-10-8-9-28/h9,11-12,17,19H,8,10,13-15H2,1-7H3,(H,25,26,29)/t17-,19+/m1/s1
InChIKeySJYZEDNMKLJZDX-MJGOQNOKSA-N
XLogP4.12
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4R)-3-(4-hydroxybutoxy)-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
CID 70847522
tert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate
CID 70847628
tert-butyl (3R,4R)-3-[2-[2-(3-fluorophenyl)ethoxy]ethylamino]-4-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
CID 154432321
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 (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 (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 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
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 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 (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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[[(3S)-pyrrolidin-3-yl]amino]pyrrolidine-1-carboxylate
CID 25208110
tert-butyl 3-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]pyrrolidine-1-carboxylate
CID 25208112

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate (CID 89027318) is tert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate is Cc1cc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OCCC=O)nc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate?
The InChIKey is SJYZEDNMKLJZDX-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H37N3O6/c1-16-11-18(25-20(12-16)26-21(29)32-23(2,3)4)13-17-14-27(22(30)33-24(5,6)7)15-19(17)31-10-8-9-28/h9,11-12,17,19H,8,10,13-15H2,1-7H3,(H,25,26,29)/t17-,19+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 89027318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).