tert-butyl (2S)-2-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[2-(prop-2-enoylamino)ethyl]pyrrolidine-1-carboxylate

C25H37N5O4 — CID 71452146

IUPACtert-butyl (2S)-2-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[2-(prop-2-enoylamino)ethyl]pyrrolidine-1-carboxylate
SMILESC=CC(=O)NCCC1C[C@@H](C(=O)N2CCN(c3cccc(C)n3)CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H37N5O4/c1-6-22(31)26-11-10-19-16-20(30(17-19)24(33)34-25(3,4)5)23(32)29-14-12-28(13-15-29)21-9-7-8-18(2)27-21/h6-9,19-20H,1,10-17H2,2-5H3,(H,26,31)/t19?,20-/m0/s1
InChIKeyQMMVDAFEIIPQDV-ANYOKISRSA-N
MW471.60 g/mol
LogP2.36
Rot. Bonds6

About tert-butyl (2S)-2-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[2-(prop-2-enoylamino)ethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[2-(prop-2-enoylamino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 71452146) has the molecular formula C25H37N5O4 and a molecular weight of 471.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[2-(prop-2-enoylamino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[2-(prop-2-enoylamino)ethyl]pyrrolidine-1-carboxylate
PubChem CID71452146
Molecular FormulaC25H37N5O4
Molecular Weight471.60 g/mol
Exact Mass471.28
IUPAC Nametert-butyl (2S)-2-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[2-(prop-2-enoylamino)ethyl]pyrrolidine-1-carboxylate
SMILESC=CC(=O)NCCC1C[C@@H](C(=O)N2CCN(c3cccc(C)n3)CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H37N5O4/c1-6-22(31)26-11-10-19-16-20(30(17-19)24(33)34-25(3,4)5)23(32)29-14-12-28(13-15-29)21-9-7-8-18(2)27-21/h6-9,19-20H,1,10-17H2,2-5H3,(H,26,31)/t19?,20-/m0/s1
InChIKeyQMMVDAFEIIPQDV-ANYOKISRSA-N
XLogP2.36
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[2-(prop-2-enoylamino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[2-(prop-2-enoylamino)ethyl]pyrrolidine-1-carboxylate (CID 71452146) is tert-butyl (2S)-2-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[2-(prop-2-enoylamino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[2-(prop-2-enoylamino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[2-(prop-2-enoylamino)ethyl]pyrrolidine-1-carboxylate is C=CC(=O)NCCC1C[C@@H](C(=O)N2CCN(c3cccc(C)n3)CC2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[2-(prop-2-enoylamino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is QMMVDAFEIIPQDV-ANYOKISRSA-N. The full InChI is InChI=1S/C25H37N5O4/c1-6-22(31)26-11-10-19-16-20(30(17-19)24(33)34-25(3,4)5)23(32)29-14-12-28(13-15-29)21-9-7-8-18(2)27-21/h6-9,19-20H,1,10-17H2,2-5H3,(H,26,31)/t19?,20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[2-(prop-2-enoylamino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[2-(prop-2-enoylamino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[2-(prop-2-enoylamino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71452146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).