tert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate

C22H30ClN3O3 — CID 143246417

IUPACtert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate
SMILESC/C=N/C1=C(C)COc2cc(Cl)ccc2[C@H]1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H30ClN3O3/c1-6-24-19-15(2)14-28-18-13-16(23)7-8-17(18)20(19)25-9-11-26(12-10-25)21(27)29-22(3,4)5/h6-8,13,20H,9-12,14H2,1-5H3/b24-6+/t20-/m1/s1
InChIKeyYVNJETSOXLGGSM-WPBYDTLKSA-N
MW419.95 g/mol
LogP4.69
Rot. Bonds2

About tert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate (PubChem CID 143246417) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is tert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate
PubChem CID143246417
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Nametert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate
SMILESC/C=N/C1=C(C)COc2cc(Cl)ccc2[C@H]1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H30ClN3O3/c1-6-24-19-15(2)14-28-18-13-16(23)7-8-17(18)20(19)25-9-11-26(12-10-25)21(27)29-22(3,4)5/h6-8,13,20H,9-12,14H2,1-5H3/b24-6+/t20-/m1/s1
InChIKeyYVNJETSOXLGGSM-WPBYDTLKSA-N
XLogP4.69
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate
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tert-butyl 4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate (CID 143246417) is tert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate is C/C=N/C1=C(C)COc2cc(Cl)ccc2[C@H]1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate?
The InChIKey is YVNJETSOXLGGSM-WPBYDTLKSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c1-6-24-19-15(2)14-28-18-13-16(23)7-8-17(18)20(19)25-9-11-26(12-10-25)21(27)29-22(3,4)5/h6-8,13,20H,9-12,14H2,1-5H3/b24-6+/t20-/m1/s1.
What are the key properties of tert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate has a molecular weight of 419.95 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5R)-8-chloro-4-(ethylideneamino)-3-methyl-2,5-dihydro-1-benzoxepin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 143246417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).