tert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate

C28H40N2O3 — CID 70847628

IUPACtert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate
SMILESCc1cc(C)nc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OCCCCCc2ccccc2)c1
InChIInChI=1S/C28H40N2O3/c1-21-16-22(2)29-25(17-21)18-24-19-30(27(31)33-28(3,4)5)20-26(24)32-15-11-7-10-14-23-12-8-6-9-13-23/h6,8-9,12-13,16-17,24,26H,7,10-11,14-15,18-20H2,1-5H3/t24-,26+/m1/s1
InChIKeyBZNMZNSCGNCOLN-RSXGOPAZSA-N
MW452.64 g/mol
LogP5.91
Rot. Bonds9

About tert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate (PubChem CID 70847628) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate
PubChem CID70847628
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Nametert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate
SMILESCc1cc(C)nc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OCCCCCc2ccccc2)c1
InChIInChI=1S/C28H40N2O3/c1-21-16-22(2)29-25(17-21)18-24-19-30(27(31)33-28(3,4)5)20-26(24)32-15-11-7-10-14-23-12-8-6-9-13-23/h6,8-9,12-13,16-17,24,26H,7,10-11,14-15,18-20H2,1-5H3/t24-,26+/m1/s1
InChIKeyBZNMZNSCGNCOLN-RSXGOPAZSA-N
XLogP5.91
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
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-[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-[[4-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-(3-oxopropoxy)pyrrolidine-1-carboxylate
CID 89027318
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 3-[[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 59414886
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 (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70142250
tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethyl)pyrrolidine-1-carboxylate
CID 57372228
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 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate (CID 70847628) is tert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate is Cc1cc(C)nc(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OCCCCCc2ccccc2)c1.
What is the InChIKey of tert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate?
The InChIKey is BZNMZNSCGNCOLN-RSXGOPAZSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-21-16-22(2)29-25(17-21)18-24-19-30(27(31)33-28(3,4)5)20-26(24)32-15-11-7-10-14-23-12-8-6-9-13-23/h6,8-9,12-13,16-17,24,26H,7,10-11,14-15,18-20H2,1-5H3/t24-,26+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate has a molecular weight of 452.64 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[(4,6-dimethyl-2-pyridinyl)methyl]-4-(5-phenylpentoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70847628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).