tert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate

C22H35N5O4 — CID 110048947

IUPACtert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1N/C(=N/Cc1ccccc1)NCC(=O)N(C)C
InChIInChI=1S/C22H35N5O4/c1-22(2,3)31-21(29)27-14-17(18(15-27)30-6)25-20(24-13-19(28)26(4)5)23-12-16-10-8-7-9-11-16/h7-11,17-18H,12-15H2,1-6H3,(H2,23,24,25)/t17?,18-/m0/s1
InChIKeyBSZBDBGZMULGDH-ZVAWYAOSSA-N
MW433.55 g/mol
LogP1.44
Rot. Bonds6

About tert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 110048947) has the molecular formula C22H35N5O4 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
PubChem CID110048947
Molecular FormulaC22H35N5O4
Molecular Weight433.55 g/mol
Exact Mass433.27
IUPAC Nametert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1N/C(=N/Cc1ccccc1)NCC(=O)N(C)C
InChIInChI=1S/C22H35N5O4/c1-22(2,3)31-21(29)27-14-17(18(15-27)30-6)25-20(24-13-19(28)26(4)5)23-12-16-10-8-7-9-11-16/h7-11,17-18H,12-15H2,1-6H3,(H2,23,24,25)/t17?,18-/m0/s1
InChIKeyBSZBDBGZMULGDH-ZVAWYAOSSA-N
XLogP1.44
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 110048963
tert-butyl 3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 110040331
tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate
CID 110040091
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate;hydroiodide
CID 110048974
tert-butyl (4S)-3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 110048965
2-[(N'-benzyl-N-cyclopent-3-en-1-ylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110047174
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110966560
tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 136575996
2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111357395
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide;hydroiodide
CID 110966559
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768893

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate (CID 110048947) is tert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)CC1N/C(=N/Cc1ccccc1)NCC(=O)N(C)C.
What is the InChIKey of tert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is BSZBDBGZMULGDH-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H35N5O4/c1-22(2,3)31-21(29)27-14-17(18(15-27)30-6)25-20(24-13-19(28)26(4)5)23-12-16-10-8-7-9-11-16/h7-11,17-18H,12-15H2,1-6H3,(H2,23,24,25)/t17?,18-/m0/s1.
What are the key properties of tert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 110048947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).