methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate

C21H31N5O3 — CID 22856611

IUPACmethyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(N2CCC(N(C)C[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)CC2)cc1
InChIInChI=1S/C21H31N5O3/c1-25(13-16-11-15(21(28)24-16)12-19(27)29-2)17-7-9-26(10-8-17)18-5-3-14(4-6-18)20(22)23/h3-6,15-17H,7-13H2,1-2H3,(H3,22,23)(H,24,28)/t15-,16-/m0/s1
InChIKeyBPNDOLHMFHOWBG-HOTGVXAUSA-N
MW401.51 g/mol
LogP0.94
Rot. Bonds7

About methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate (PubChem CID 22856611) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate
PubChem CID22856611
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Namemethyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(N2CCC(N(C)C[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)CC2)cc1
InChIInChI=1S/C21H31N5O3/c1-25(13-16-11-15(21(28)24-16)12-19(27)29-2)17-7-9-26(10-8-17)18-5-3-14(4-6-18)20(22)23/h3-6,15-17H,7-13H2,1-2H3,(H3,22,23)(H,24,28)/t15-,16-/m0/s1
InChIKeyBPNDOLHMFHOWBG-HOTGVXAUSA-N
XLogP0.94
TPSA111.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate (CID 22856611) is methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate is [H]/N=C(\N)c1ccc(N2CCC(N(C)C[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)CC2)cc1.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is BPNDOLHMFHOWBG-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-25(13-16-11-15(21(28)24-16)12-19(27)29-2)17-7-9-26(10-8-17)18-5-3-14(4-6-18)20(22)23/h3-6,15-17H,7-13H2,1-2H3,(H3,22,23)(H,24,28)/t15-,16-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 401.51 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 22856611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).