tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate

C22H27N5O4 — CID 22856414

IUPACtert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ncc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC(C)(C)C)C(=O)N3)cc2)cn1
InChIInChI=1S/C22H27N5O4/c1-22(2,3)31-18(28)9-14-8-16(27-21(14)29)12-30-17-6-4-13(5-7-17)15-10-25-20(19(23)24)26-11-15/h4-7,10-11,14,16H,8-9,12H2,1-3H3,(H3,23,24)(H,27,29)/t14-,16-/m0/s1
InChIKeyRMDMTJCTRFLBON-HOCLYGCPSA-N
MW425.49 g/mol
LogP2.04
Rot. Bonds7

About tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate

tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate (PubChem CID 22856414) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
PubChem CID22856414
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Nametert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ncc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC(C)(C)C)C(=O)N3)cc2)cn1
InChIInChI=1S/C22H27N5O4/c1-22(2,3)31-18(28)9-14-8-16(27-21(14)29)12-30-17-6-4-13(5-7-17)15-10-25-20(19(23)24)26-11-15/h4-7,10-11,14,16H,8-9,12H2,1-3H3,(H3,23,24)(H,27,29)/t14-,16-/m0/s1
InChIKeyRMDMTJCTRFLBON-HOCLYGCPSA-N
XLogP2.04
TPSA140.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate (CID 22856414) is tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate is [H]/N=C(\N)c1ncc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OC(C)(C)C)C(=O)N3)cc2)cn1.
What is the InChIKey of tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is RMDMTJCTRFLBON-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-22(2,3)31-18(28)9-14-8-16(27-21(14)29)12-30-17-6-4-13(5-7-17)15-10-25-20(19(23)24)26-11-15/h4-7,10-11,14,16H,8-9,12H2,1-3H3,(H3,23,24)(H,27,29)/t14-,16-/m0/s1.
What are the key properties of tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate?
tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 425.49 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 22856414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).