tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate

C31H38ClN3O8 — CID 170567471

IUPACtert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate
SMILESC/N=C(/NCCc1ccc(OC(=O)c2cc3cc(CCl)ccc3oc2=O)cc1)NC(=O)OC(C)(C)C.CC(C)(C)OC=O
InChIInChI=1S/C26H28ClN3O6.C5H10O2/c1-26(2,3)36-25(33)30-24(28-4)29-12-11-16-5-8-19(9-6-16)34-22(31)20-14-18-13-17(15-27)7-10-21(18)35-23(20)32;1-5(2,3)7-4-6/h5-10,13-14H,11-12,15H2,1-4H3,(H2,28,29,30,33);4H,1-3H3
InChIKeyLFSIKBAZUBVZFK-UHFFFAOYSA-N
MW616.11 g/mol
LogP5.35
Rot. Bonds7

About tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate

tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate (PubChem CID 170567471) has the molecular formula C31H38ClN3O8 and a molecular weight of 616.11 g/mol. Its IUPAC name is tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate
PubChem CID170567471
Molecular FormulaC31H38ClN3O8
Molecular Weight616.11 g/mol
Exact Mass615.23
IUPAC Nametert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate
SMILESC/N=C(/NCCc1ccc(OC(=O)c2cc3cc(CCl)ccc3oc2=O)cc1)NC(=O)OC(C)(C)C.CC(C)(C)OC=O
InChIInChI=1S/C26H28ClN3O6.C5H10O2/c1-26(2,3)36-25(33)30-24(28-4)29-12-11-16-5-8-19(9-6-16)34-22(31)20-14-18-13-17(15-27)7-10-21(18)35-23(20)32;1-5(2,3)7-4-6/h5-10,13-14H,11-12,15H2,1-4H3,(H2,28,29,30,33);4H,1-3H3
InChIKeyLFSIKBAZUBVZFK-UHFFFAOYSA-N
XLogP5.35
TPSA145.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.11
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate with MolForge

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Related Compounds

[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 170319662
[4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 170567445
tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate
CID 170567446
[3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide
CID 163670495
(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
tert-butyl N-[3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111134350
tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111136274
tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887074
(4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933604
tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111358247
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698
[4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933603

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate (CID 170567471) is tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate is C/N=C(/NCCc1ccc(OC(=O)c2cc3cc(CCl)ccc3oc2=O)cc1)NC(=O)OC(C)(C)C.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate?
The InChIKey is LFSIKBAZUBVZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O6.C5H10O2/c1-26(2,3)36-25(33)30-24(28-4)29-12-11-16-5-8-19(9-6-16)34-22(31)20-14-18-13-17(15-27)7-10-21(18)35-23(20)32;1-5(2,3)7-4-6/h5-10,13-14H,11-12,15H2,1-4H3,(H2,28,29,30,33);4H,1-3H3.
What are the key properties of tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate?
tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate has a molecular weight of 616.11 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;[4-[2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 170567471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).