tert-butyl 3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[[(3S)-pyrrolidin-3-yl]amino]pyrrolidine-1-carboxylate

C24H39N5O4 — CID 25208110

About tert-butyl 3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[[(3S)-pyrrolidin-3-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[[(3S)-pyrrolidin-3-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 25208110) has the molecular formula C24H39N5O4 and a molecular weight of 461.61 g/mol. Its IUPAC name is tert-butyl 3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[[(3S)-pyrrolidin-3-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[[(3S)-pyrrolidin-3-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 25208110
• Molecular Formula: C24H39N5O4
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.30
• IUPAC Name: tert-butyl 3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[[(3S)-pyrrolidin-3-yl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1cccc(CC2CN(C(=O)OC(C)(C)C)CC2N[C@H]2CCNC2)n1
• InChI: InChI=1S/C24H39N5O4/c1-23(2,3)32-21(30)28-20-9-7-8-17(27-20)12-16-14-29(22(31)33-24(4,5)6)15-19(16)26-18-10-11-25-13-18/h7-9,16,18-19,25-26H,10-15H2,1-6H3,(H,27,28,30)/t16?,18-,19?/m0/s1
• InChIKey: UVMPLSZWDBEFGN-AVAKVYKDSA-N
• XLogP: 3.16
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[[(3S)-pyrrolidin-3-yl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[[(3S)-pyrrolidin-3-yl]amino]pyrrolidine-1-carboxylate (CID 25208110) is tert-butyl 3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[[(3S)-pyrrolidin-3-yl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[[(3S)-pyrrolidin-3-yl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[[(3S)-pyrrolidin-3-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)Nc1cccc(CC2CN(C(=O)OC(C)(C)C)CC2N[C@H]2CCNC2)n1.

What is the InChIKey of tert-butyl 3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[[(3S)-pyrrolidin-3-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is UVMPLSZWDBEFGN-AVAKVYKDSA-N. The full InChI is InChI=1S/C24H39N5O4/c1-23(2,3)32-21(30)28-20-9-7-8-17(27-20)12-16-14-29(22(31)33-24(4,5)6)15-19(16)26-18-10-11-25-13-18/h7-9,16,18-19,25-26H,10-15H2,1-6H3,(H,27,28,30)/t16?,18-,19?/m0/s1.

What are the key properties of tert-butyl 3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[[(3S)-pyrrolidin-3-yl]amino]pyrrolidine-1-carboxylate?

tert-butyl 3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[[(3S)-pyrrolidin-3-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl]-4-[[(3S)-pyrrolidin-3-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 25208110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).